----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:26:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.659870250000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.659870250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846023810000000 Atomic positions (fractional): *1 Tl 0.10350557214444 0.10350557214444 0.00000000000000 204.383 2 Tl 0.39649442785556 0.60350557214444 0.50000000000000 204.383 3 Tl 0.60350557214444 0.39649442785556 0.50000000000000 204.383 4 Tl 0.89649442785556 0.89649442785556 0.00000000000000 204.383 *5 Cu 0.81447921676522 0.18552078323478 0.00000000000000 63.546 6 Cu 0.31447921676522 0.31447921676522 0.50000000000000 63.546 7 Cu 0.68552078323478 0.68552078323478 0.50000000000000 63.546 8 Cu 0.18552078323478 0.81447921676522 0.00000000000000 63.546 *9 Cu 0.20804747348124 0.41257263686064 0.00000000000000 63.546 10 Cu 0.08742736313936 0.70804747348124 0.50000000000000 63.546 11 Cu 0.91257263686064 0.29195252651876 0.50000000000000 63.546 12 Cu 0.79195252651876 0.58742736313936 0.00000000000000 63.546 13 Cu 0.70804747348124 0.08742736313936 0.50000000000000 63.546 14 Cu 0.29195252651876 0.91257263686064 0.50000000000000 63.546 15 Cu 0.41257263686064 0.20804747348124 0.00000000000000 63.546 16 Cu 0.58742736313936 0.79195252651876 0.00000000000000 63.546 *17 Cu 0.00869141086136 0.39766678046090 0.00000000000000 63.546 18 Cu 0.10233321953910 0.50869141086136 0.50000000000000 63.546 19 Cu 0.89766678046090 0.49130858913864 0.50000000000000 63.546 20 Cu 0.99130858913864 0.60233321953910 0.00000000000000 63.546 21 Cu 0.50869141086136 0.10233321953910 0.50000000000000 63.546 22 Cu 0.49130858913864 0.89766678046090 0.50000000000000 63.546 23 Cu 0.39766678046090 0.00869141086136 0.00000000000000 63.546 24 Cu 0.60233321953910 0.99130858913864 0.00000000000000 63.546 *25 Se 0.39691254196199 0.39691254196199 0.00000000000000 78.960 26 Se 0.10308745803801 0.89691254196199 0.50000000000000 78.960 27 Se 0.89691254196199 0.10308745803801 0.50000000000000 78.960 28 Se 0.60308745803801 0.60308745803801 0.00000000000000 78.960 *29 Se 0.61371563354406 0.18289837324929 0.00000000000000 78.960 30 Se 0.31710162675071 0.11371563354406 0.50000000000000 78.960 31 Se 0.68289837324929 0.88628436645594 0.50000000000000 78.960 32 Se 0.38628436645594 0.81710162675071 0.00000000000000 78.960 33 Se 0.11371563354406 0.31710162675071 0.50000000000000 78.960 34 Se 0.88628436645594 0.68289837324929 0.50000000000000 78.960 35 Se 0.18289837324929 0.61371563354406 0.00000000000000 78.960 36 Se 0.81710162675071 0.38628436645594 0.00000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.659870250000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.659870250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846023810000000 Atomic positions (fractional): *1 Tl 0.10350557214444 0.10350557214444 0.00000000000000 204.383 > 1 2 Tl 0.39649442785556 0.60350557214444 0.50000000000000 204.383 > 2 3 Tl 0.60350557214444 0.39649442785556 0.50000000000000 204.383 > 3 4 Tl 0.89649442785556 0.89649442785556 0.00000000000000 204.383 > 4 *5 Cu 0.81447921676522 0.18552078323478 0.00000000000000 63.546 > 5 6 Cu 0.31447921676522 0.31447921676522 0.50000000000000 63.546 > 6 7 Cu 0.68552078323478 0.68552078323478 0.50000000000000 63.546 > 7 8 Cu 0.18552078323478 0.81447921676522 0.00000000000000 63.546 > 8 *9 Cu 0.20804747348124 0.41257263686064 0.00000000000000 63.546 > 9 10 Cu 0.08742736313936 0.70804747348124 0.50000000000000 63.546 > 10 11 Cu 0.91257263686064 0.29195252651876 0.50000000000000 63.546 > 11 12 Cu 0.79195252651876 0.58742736313936 0.00000000000000 63.546 > 12 13 Cu 0.70804747348124 0.08742736313936 0.50000000000000 63.546 > 13 14 Cu 0.29195252651876 0.91257263686064 0.50000000000000 63.546 > 14 15 Cu 0.41257263686064 0.20804747348124 0.00000000000000 63.546 > 15 16 Cu 0.58742736313936 0.79195252651876 0.00000000000000 63.546 > 16 *17 Cu 0.00869141086136 0.39766678046090 0.00000000000000 63.546 > 17 18 Cu 0.10233321953910 0.50869141086136 0.50000000000000 63.546 > 18 19 Cu 0.89766678046090 0.49130858913864 0.50000000000000 63.546 > 19 20 Cu 0.99130858913864 0.60233321953910 0.00000000000000 63.546 > 20 21 Cu 0.50869141086136 0.10233321953910 0.50000000000000 63.546 > 21 22 Cu 0.49130858913864 0.89766678046090 0.50000000000000 63.546 > 22 23 Cu 0.39766678046090 0.00869141086136 0.00000000000000 63.546 > 23 24 Cu 0.60233321953910 0.99130858913864 0.00000000000000 63.546 > 24 *25 Se 0.39691254196199 0.39691254196199 0.00000000000000 78.960 > 25 26 Se 0.10308745803801 0.89691254196199 0.50000000000000 78.960 > 26 27 Se 0.89691254196199 0.10308745803801 0.50000000000000 78.960 > 27 28 Se 0.60308745803801 0.60308745803801 0.00000000000000 78.960 > 28 *29 Se 0.61371563354406 0.18289837324929 0.00000000000000 78.960 > 29 30 Se 0.31710162675071 0.11371563354406 0.50000000000000 78.960 > 30 31 Se 0.68289837324929 0.88628436645594 0.50000000000000 78.960 > 31 32 Se 0.38628436645594 0.81710162675071 0.00000000000000 78.960 > 32 33 Se 0.11371563354406 0.31710162675071 0.50000000000000 78.960 > 33 34 Se 0.88628436645594 0.68289837324929 0.50000000000000 78.960 > 34 35 Se 0.18289837324929 0.61371563354406 0.00000000000000 78.960 > 35 36 Se 0.81710162675071 0.38628436645594 0.00000000000000 78.960 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.659870250000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.659870250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.384095240000001 Atomic positions (fractional): *1 Tl 0.10350557214444 0.10350557214444 0.00000000000000 204.383 > 1 2 Tl 0.10350557214444 0.10350557214444 0.25000000000000 204.383 > 1 3 Tl 0.10350557214444 0.10350557214444 0.50000000000000 204.383 > 1 4 Tl 0.10350557214444 0.10350557214444 0.75000000000000 204.383 > 1 5 Tl 0.39649442785556 0.60350557214444 0.12500000000000 204.383 > 2 6 Tl 0.39649442785556 0.60350557214444 0.37500000000000 204.383 > 2 7 Tl 0.39649442785556 0.60350557214444 0.62500000000000 204.383 > 2 8 Tl 0.39649442785556 0.60350557214444 0.87500000000000 204.383 > 2 9 Tl 0.60350557214444 0.39649442785556 0.12500000000000 204.383 > 3 10 Tl 0.60350557214444 0.39649442785556 0.37500000000000 204.383 > 3 11 Tl 0.60350557214444 0.39649442785556 0.62500000000000 204.383 > 3 12 Tl 0.60350557214444 0.39649442785556 0.87500000000000 204.383 > 3 13 Tl 0.89649442785556 0.89649442785556 0.00000000000000 204.383 > 4 14 Tl 0.89649442785556 0.89649442785556 0.25000000000000 204.383 > 4 15 Tl 0.89649442785556 0.89649442785556 0.50000000000000 204.383 > 4 16 Tl 0.89649442785556 0.89649442785556 0.75000000000000 204.383 > 4 *17 Cu 0.81447921676522 0.18552078323478 0.00000000000000 63.546 > 5 18 Cu 0.81447921676522 0.18552078323478 0.25000000000000 63.546 > 5 19 Cu 0.81447921676522 0.18552078323478 0.50000000000000 63.546 > 5 20 Cu 0.81447921676522 0.18552078323478 0.75000000000000 63.546 > 5 21 Cu 0.31447921676522 0.31447921676522 0.12500000000000 63.546 > 6 22 Cu 0.31447921676522 0.31447921676522 0.37500000000000 63.546 > 6 23 Cu 0.31447921676522 0.31447921676522 0.62500000000000 63.546 > 6 24 Cu 0.31447921676522 0.31447921676522 0.87500000000000 63.546 > 6 25 Cu 0.68552078323478 0.68552078323478 0.12500000000000 63.546 > 7 26 Cu 0.68552078323478 0.68552078323478 0.37500000000000 63.546 > 7 27 Cu 0.68552078323478 0.68552078323478 0.62500000000000 63.546 > 7 28 Cu 0.68552078323478 0.68552078323478 0.87500000000000 63.546 > 7 29 Cu 0.18552078323478 0.81447921676522 0.00000000000000 63.546 > 8 30 Cu 0.18552078323478 0.81447921676522 0.25000000000000 63.546 > 8 31 Cu 0.18552078323478 0.81447921676522 0.50000000000000 63.546 > 8 32 Cu 0.18552078323478 0.81447921676522 0.75000000000000 63.546 > 8 *33 Cu 0.20804747348124 0.41257263686064 0.00000000000000 63.546 > 9 34 Cu 0.20804747348124 0.41257263686064 0.25000000000000 63.546 > 9 35 Cu 0.20804747348124 0.41257263686064 0.50000000000000 63.546 > 9 36 Cu 0.20804747348124 0.41257263686064 0.75000000000000 63.546 > 9 37 Cu 0.08742736313936 0.70804747348124 0.12500000000000 63.546 > 10 38 Cu 0.08742736313936 0.70804747348124 0.37500000000000 63.546 > 10 39 Cu 0.08742736313936 0.70804747348124 0.62500000000000 63.546 > 10 40 Cu 0.08742736313936 0.70804747348124 0.87500000000000 63.546 > 10 41 Cu 0.91257263686064 0.29195252651876 0.12500000000000 63.546 > 11 42 Cu 0.91257263686064 0.29195252651876 0.37500000000000 63.546 > 11 43 Cu 0.91257263686064 0.29195252651876 0.62500000000000 63.546 > 11 44 Cu 0.91257263686064 0.29195252651876 0.87500000000000 63.546 > 11 45 Cu 0.79195252651876 0.58742736313936 0.00000000000000 63.546 > 12 46 Cu 0.79195252651876 0.58742736313936 0.25000000000000 63.546 > 12 47 Cu 0.79195252651876 0.58742736313936 0.50000000000000 63.546 > 12 48 Cu 0.79195252651876 0.58742736313936 0.75000000000000 63.546 > 12 49 Cu 0.70804747348124 0.08742736313936 0.12500000000000 63.546 > 13 50 Cu 0.70804747348124 0.08742736313936 0.37500000000000 63.546 > 13 51 Cu 0.70804747348124 0.08742736313936 0.62500000000000 63.546 > 13 52 Cu 0.70804747348124 0.08742736313936 0.87500000000000 63.546 > 13 53 Cu 0.29195252651876 0.91257263686064 0.12500000000000 63.546 > 14 54 Cu 0.29195252651876 0.91257263686064 0.37500000000000 63.546 > 14 55 Cu 0.29195252651876 0.91257263686064 0.62500000000000 63.546 > 14 56 Cu 0.29195252651876 0.91257263686064 0.87500000000000 63.546 > 14 57 Cu 0.41257263686064 0.20804747348124 0.00000000000000 63.546 > 15 58 Cu 0.41257263686064 0.20804747348124 0.25000000000000 63.546 > 15 59 Cu 0.41257263686064 0.20804747348124 0.50000000000000 63.546 > 15 60 Cu 0.41257263686064 0.20804747348124 0.75000000000000 63.546 > 15 61 Cu 0.58742736313936 0.79195252651876 0.00000000000000 63.546 > 16 62 Cu 0.58742736313936 0.79195252651876 0.25000000000000 63.546 > 16 63 Cu 0.58742736313936 0.79195252651876 0.50000000000000 63.546 > 16 64 Cu 0.58742736313936 0.79195252651876 0.75000000000000 63.546 > 16 *65 Cu 0.00869141086136 0.39766678046090 0.00000000000000 63.546 > 17 66 Cu 0.00869141086136 0.39766678046090 0.25000000000000 63.546 > 17 67 Cu 0.00869141086136 0.39766678046090 0.50000000000000 63.546 > 17 68 Cu 0.00869141086136 0.39766678046090 0.75000000000000 63.546 > 17 69 Cu 0.10233321953910 0.50869141086136 0.12500000000000 63.546 > 18 70 Cu 0.10233321953910 0.50869141086136 0.37500000000000 63.546 > 18 71 Cu 0.10233321953910 0.50869141086136 0.62500000000000 63.546 > 18 72 Cu 0.10233321953910 0.50869141086136 0.87500000000000 63.546 > 18 73 Cu 0.89766678046090 0.49130858913864 0.12500000000000 63.546 > 19 74 Cu 0.89766678046090 0.49130858913864 0.37500000000000 63.546 > 19 75 Cu 0.89766678046090 0.49130858913864 0.62500000000000 63.546 > 19 76 Cu 0.89766678046090 0.49130858913864 0.87500000000000 63.546 > 19 77 Cu 0.99130858913864 0.60233321953910 0.00000000000000 63.546 > 20 78 Cu 0.99130858913864 0.60233321953910 0.25000000000000 63.546 > 20 79 Cu 0.99130858913864 0.60233321953910 0.50000000000000 63.546 > 20 80 Cu 0.99130858913864 0.60233321953910 0.75000000000000 63.546 > 20 81 Cu 0.50869141086136 0.10233321953910 0.12500000000000 63.546 > 21 82 Cu 0.50869141086136 0.10233321953910 0.37500000000000 63.546 > 21 83 Cu 0.50869141086136 0.10233321953910 0.62500000000000 63.546 > 21 84 Cu 0.50869141086136 0.10233321953910 0.87500000000000 63.546 > 21 85 Cu 0.49130858913864 0.89766678046090 0.12500000000000 63.546 > 22 86 Cu 0.49130858913864 0.89766678046090 0.37500000000000 63.546 > 22 87 Cu 0.49130858913864 0.89766678046090 0.62500000000000 63.546 > 22 88 Cu 0.49130858913864 0.89766678046090 0.87500000000000 63.546 > 22 89 Cu 0.39766678046090 0.00869141086136 0.00000000000000 63.546 > 23 90 Cu 0.39766678046090 0.00869141086136 0.25000000000000 63.546 > 23 91 Cu 0.39766678046090 0.00869141086136 0.50000000000000 63.546 > 23 92 Cu 0.39766678046090 0.00869141086136 0.75000000000000 63.546 > 23 93 Cu 0.60233321953910 0.99130858913864 0.00000000000000 63.546 > 24 94 Cu 0.60233321953910 0.99130858913864 0.25000000000000 63.546 > 24 95 Cu 0.60233321953910 0.99130858913864 0.50000000000000 63.546 > 24 96 Cu 0.60233321953910 0.99130858913864 0.75000000000000 63.546 > 24 *97 Se 0.39691254196199 0.39691254196199 0.00000000000000 78.960 > 25 98 Se 0.39691254196199 0.39691254196199 0.25000000000000 78.960 > 25 99 Se 0.39691254196199 0.39691254196199 0.50000000000000 78.960 > 25 100 Se 0.39691254196199 0.39691254196199 0.75000000000000 78.960 > 25 101 Se 0.10308745803801 0.89691254196199 0.12500000000000 78.960 > 26 102 Se 0.10308745803801 0.89691254196199 0.37500000000000 78.960 > 26 103 Se 0.10308745803801 0.89691254196199 0.62500000000000 78.960 > 26 104 Se 0.10308745803801 0.89691254196199 0.87500000000000 78.960 > 26 105 Se 0.89691254196199 0.10308745803801 0.12500000000000 78.960 > 27 106 Se 0.89691254196199 0.10308745803801 0.37500000000000 78.960 > 27 107 Se 0.89691254196199 0.10308745803801 0.62500000000000 78.960 > 27 108 Se 0.89691254196199 0.10308745803801 0.87500000000000 78.960 > 27 109 Se 0.60308745803801 0.60308745803801 0.00000000000000 78.960 > 28 110 Se 0.60308745803801 0.60308745803801 0.25000000000000 78.960 > 28 111 Se 0.60308745803801 0.60308745803801 0.50000000000000 78.960 > 28 112 Se 0.60308745803801 0.60308745803801 0.75000000000000 78.960 > 28 *113 Se 0.61371563354406 0.18289837324929 0.00000000000000 78.960 > 29 114 Se 0.61371563354406 0.18289837324929 0.25000000000000 78.960 > 29 115 Se 0.61371563354406 0.18289837324929 0.50000000000000 78.960 > 29 116 Se 0.61371563354406 0.18289837324929 0.75000000000000 78.960 > 29 117 Se 0.31710162675071 0.11371563354406 0.12500000000000 78.960 > 30 118 Se 0.31710162675071 0.11371563354406 0.37500000000000 78.960 > 30 119 Se 0.31710162675071 0.11371563354406 0.62500000000000 78.960 > 30 120 Se 0.31710162675071 0.11371563354406 0.87500000000000 78.960 > 30 121 Se 0.68289837324929 0.88628436645594 0.12500000000000 78.960 > 31 122 Se 0.68289837324929 0.88628436645594 0.37500000000000 78.960 > 31 123 Se 0.68289837324929 0.88628436645594 0.62500000000000 78.960 > 31 124 Se 0.68289837324929 0.88628436645594 0.87500000000000 78.960 > 31 125 Se 0.38628436645594 0.81710162675071 0.00000000000000 78.960 > 32 126 Se 0.38628436645594 0.81710162675071 0.25000000000000 78.960 > 32 127 Se 0.38628436645594 0.81710162675071 0.50000000000000 78.960 > 32 128 Se 0.38628436645594 0.81710162675071 0.75000000000000 78.960 > 32 129 Se 0.11371563354406 0.31710162675071 0.12500000000000 78.960 > 33 130 Se 0.11371563354406 0.31710162675071 0.37500000000000 78.960 > 33 131 Se 0.11371563354406 0.31710162675071 0.62500000000000 78.960 > 33 132 Se 0.11371563354406 0.31710162675071 0.87500000000000 78.960 > 33 133 Se 0.88628436645594 0.68289837324929 0.12500000000000 78.960 > 34 134 Se 0.88628436645594 0.68289837324929 0.37500000000000 78.960 > 34 135 Se 0.88628436645594 0.68289837324929 0.62500000000000 78.960 > 34 136 Se 0.88628436645594 0.68289837324929 0.87500000000000 78.960 > 34 137 Se 0.18289837324929 0.61371563354406 0.00000000000000 78.960 > 35 138 Se 0.18289837324929 0.61371563354406 0.25000000000000 78.960 > 35 139 Se 0.18289837324929 0.61371563354406 0.50000000000000 78.960 > 35 140 Se 0.18289837324929 0.61371563354406 0.75000000000000 78.960 > 35 141 Se 0.81710162675071 0.38628436645594 0.00000000000000 78.960 > 36 142 Se 0.81710162675071 0.38628436645594 0.25000000000000 78.960 > 36 143 Se 0.81710162675071 0.38628436645594 0.50000000000000 78.960 > 36 144 Se 0.81710162675071 0.38628436645594 0.75000000000000 78.960 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 27.3564708 0.0000000 0.0000000 0.0000000 27.3564708 0.0000000 0.0000000 0.0000000 139.5920646 -------------------------- Born effective charges -------------------------- 1 Tl 2.7197289 0.3247410 0.0000000 0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 2 Tl 2.7197289 -0.3247410 0.0000000 -0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 3 Tl 2.7197289 -0.3247410 0.0000000 -0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 4 Tl 2.7197289 0.3247410 0.0000000 0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 5 Cu 1.4379206 -0.1329635 0.0000000 -0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 6 Cu 1.4379206 0.1329635 0.0000000 0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 7 Cu 1.4379206 0.1329635 0.0000000 0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 8 Cu 1.4379206 -0.1329635 0.0000000 -0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 9 Cu 1.6022898 0.1375687 0.0000000 -0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 10 Cu 1.5199566 0.2121286 0.0000000 -0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 11 Cu 1.5199566 0.2121286 0.0000000 -0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 12 Cu 1.6022898 0.1375687 0.0000000 -0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 13 Cu 1.6022898 -0.1375687 0.0000000 0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 14 Cu 1.6022898 -0.1375687 0.0000000 0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 15 Cu 1.5199566 -0.2121286 0.0000000 0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 16 Cu 1.5199566 -0.2121286 0.0000000 0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 17 Cu 1.1789226 -0.3985813 0.0000000 0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 18 Cu -0.0094081 -0.3693403 0.0000000 0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 19 Cu -0.0094081 -0.3693403 0.0000000 0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 20 Cu 1.1789226 -0.3985813 0.0000000 0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 21 Cu 1.1789226 0.3985813 0.0000000 -0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 22 Cu 1.1789226 0.3985813 0.0000000 -0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 23 Cu -0.0094081 0.3693403 0.0000000 -0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 24 Cu -0.0094081 0.3693403 0.0000000 -0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 25 Se -3.0516784 0.2125358 0.0000000 0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 26 Se -3.0516784 -0.2125358 0.0000000 -0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 27 Se -3.0516784 -0.2125358 0.0000000 -0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 28 Se -3.0516784 0.2125358 0.0000000 0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 29 Se -2.7290979 0.1245630 0.0000000 -0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 30 Se -2.6686342 0.2268375 0.0000000 -0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 31 Se -2.6686342 0.2268375 0.0000000 -0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 32 Se -2.7290979 0.1245630 0.0000000 -0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 33 Se -2.7290979 -0.1245630 0.0000000 0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 34 Se -2.7290979 -0.1245630 0.0000000 0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 35 Se -2.6686342 -0.2268375 0.0000000 0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 36 Se -2.6686342 -0.2268375 0.0000000 0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1618 Number of blocks in projector: 1618 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 250 Use standard eigh solver. Tree of FC basis block matrices: - (1618, 1594), data: False |-- (250, 244), data: True |-- (432, 423), data: True |-- (450, 441), data: True |-- (486, 486), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 2.992 Solver_block: 200 / 320 - Time: 2.960 Solver_block: 300 / 320 - Time: 3.021 Solver_block: 320 / 320 - Time: 0.720 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.854 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1618 Number of blocks in projector: 1618 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 250 Use standard eigh solver. Tree of FC basis block matrices: - (1618, 1594), data: False |-- (250, 244), data: True |-- (432, 423), data: True |-- (450, 441), data: True |-- (486, 486), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:27:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:27:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.659870250000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.659870250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846023810000000 Atomic positions (fractional): 1 Tl 0.10350557214444 0.10350557214444 0.00000000000000 204.383 2 Tl 0.39649442785556 0.60350557214444 0.50000000000000 204.383 3 Tl 0.60350557214444 0.39649442785556 0.50000000000000 204.383 4 Tl 0.89649442785556 0.89649442785556 0.00000000000000 204.383 5 Cu 0.81447921676522 0.18552078323478 0.00000000000000 63.546 6 Cu 0.31447921676522 0.31447921676522 0.50000000000000 63.546 7 Cu 0.68552078323478 0.68552078323478 0.50000000000000 63.546 8 Cu 0.18552078323478 0.81447921676522 0.00000000000000 63.546 9 Cu 0.20804747348124 0.41257263686064 0.00000000000000 63.546 10 Cu 0.08742736313936 0.70804747348124 0.50000000000000 63.546 11 Cu 0.91257263686064 0.29195252651876 0.50000000000000 63.546 12 Cu 0.79195252651876 0.58742736313936 0.00000000000000 63.546 13 Cu 0.70804747348124 0.08742736313936 0.50000000000000 63.546 14 Cu 0.29195252651876 0.91257263686064 0.50000000000000 63.546 15 Cu 0.41257263686064 0.20804747348124 0.00000000000000 63.546 16 Cu 0.58742736313936 0.79195252651876 0.00000000000000 63.546 17 Cu 0.00869141086136 0.39766678046090 0.00000000000000 63.546 18 Cu 0.10233321953910 0.50869141086136 0.50000000000000 63.546 19 Cu 0.89766678046090 0.49130858913864 0.50000000000000 63.546 20 Cu 0.99130858913864 0.60233321953910 0.00000000000000 63.546 21 Cu 0.50869141086136 0.10233321953910 0.50000000000000 63.546 22 Cu 0.49130858913864 0.89766678046090 0.50000000000000 63.546 23 Cu 0.39766678046090 0.00869141086136 0.00000000000000 63.546 24 Cu 0.60233321953910 0.99130858913864 0.00000000000000 63.546 25 Se 0.39691254196199 0.39691254196199 0.00000000000000 78.960 26 Se 0.10308745803801 0.89691254196199 0.50000000000000 78.960 27 Se 0.89691254196199 0.10308745803801 0.50000000000000 78.960 28 Se 0.60308745803801 0.60308745803801 0.00000000000000 78.960 29 Se 0.61371563354406 0.18289837324929 0.00000000000000 78.960 30 Se 0.31710162675071 0.11371563354406 0.50000000000000 78.960 31 Se 0.68289837324929 0.88628436645594 0.50000000000000 78.960 32 Se 0.38628436645594 0.81710162675071 0.00000000000000 78.960 33 Se 0.11371563354406 0.31710162675071 0.50000000000000 78.960 34 Se 0.88628436645594 0.68289837324929 0.50000000000000 78.960 35 Se 0.18289837324929 0.61371563354406 0.00000000000000 78.960 36 Se 0.81710162675071 0.38628436645594 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.659870250000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.659870250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.384095240000001 Atomic positions (fractional): 1 Tl 0.10350557214444 0.10350557214444 0.00000000000000 204.383 > 1 2 Tl 0.10350557214444 0.10350557214444 0.25000000000000 204.383 > 1 3 Tl 0.10350557214444 0.10350557214444 0.50000000000000 204.383 > 1 4 Tl 0.10350557214444 0.10350557214444 0.75000000000000 204.383 > 1 5 Tl 0.39649442785556 0.60350557214444 0.12500000000000 204.383 > 5 6 Tl 0.39649442785556 0.60350557214444 0.37500000000000 204.383 > 5 7 Tl 0.39649442785556 0.60350557214444 0.62500000000000 204.383 > 5 8 Tl 0.39649442785556 0.60350557214444 0.87500000000000 204.383 > 5 9 Tl 0.60350557214444 0.39649442785556 0.12500000000000 204.383 > 9 10 Tl 0.60350557214444 0.39649442785556 0.37500000000000 204.383 > 9 11 Tl 0.60350557214444 0.39649442785556 0.62500000000000 204.383 > 9 12 Tl 0.60350557214444 0.39649442785556 0.87500000000000 204.383 > 9 13 Tl 0.89649442785556 0.89649442785556 0.00000000000000 204.383 > 13 14 Tl 0.89649442785556 0.89649442785556 0.25000000000000 204.383 > 13 15 Tl 0.89649442785556 0.89649442785556 0.50000000000000 204.383 > 13 16 Tl 0.89649442785556 0.89649442785556 0.75000000000000 204.383 > 13 17 Cu 0.81447921676522 0.18552078323478 0.00000000000000 63.546 > 17 18 Cu 0.81447921676522 0.18552078323478 0.25000000000000 63.546 > 17 19 Cu 0.81447921676522 0.18552078323478 0.50000000000000 63.546 > 17 20 Cu 0.81447921676522 0.18552078323478 0.75000000000000 63.546 > 17 21 Cu 0.31447921676522 0.31447921676522 0.12500000000000 63.546 > 21 22 Cu 0.31447921676522 0.31447921676522 0.37500000000000 63.546 > 21 23 Cu 0.31447921676522 0.31447921676522 0.62500000000000 63.546 > 21 24 Cu 0.31447921676522 0.31447921676522 0.87500000000000 63.546 > 21 25 Cu 0.68552078323478 0.68552078323478 0.12500000000000 63.546 > 25 26 Cu 0.68552078323478 0.68552078323478 0.37500000000000 63.546 > 25 27 Cu 0.68552078323478 0.68552078323478 0.62500000000000 63.546 > 25 28 Cu 0.68552078323478 0.68552078323478 0.87500000000000 63.546 > 25 29 Cu 0.18552078323478 0.81447921676522 0.00000000000000 63.546 > 29 30 Cu 0.18552078323478 0.81447921676522 0.25000000000000 63.546 > 29 31 Cu 0.18552078323478 0.81447921676522 0.50000000000000 63.546 > 29 32 Cu 0.18552078323478 0.81447921676522 0.75000000000000 63.546 > 29 33 Cu 0.20804747348124 0.41257263686064 0.00000000000000 63.546 > 33 34 Cu 0.20804747348124 0.41257263686064 0.25000000000000 63.546 > 33 35 Cu 0.20804747348124 0.41257263686064 0.50000000000000 63.546 > 33 36 Cu 0.20804747348124 0.41257263686064 0.75000000000000 63.546 > 33 37 Cu 0.08742736313936 0.70804747348124 0.12500000000000 63.546 > 37 38 Cu 0.08742736313936 0.70804747348124 0.37500000000000 63.546 > 37 39 Cu 0.08742736313936 0.70804747348124 0.62500000000000 63.546 > 37 40 Cu 0.08742736313936 0.70804747348124 0.87500000000000 63.546 > 37 41 Cu 0.91257263686064 0.29195252651876 0.12500000000000 63.546 > 41 42 Cu 0.91257263686064 0.29195252651876 0.37500000000000 63.546 > 41 43 Cu 0.91257263686064 0.29195252651876 0.62500000000000 63.546 > 41 44 Cu 0.91257263686064 0.29195252651876 0.87500000000000 63.546 > 41 45 Cu 0.79195252651876 0.58742736313936 0.00000000000000 63.546 > 45 46 Cu 0.79195252651876 0.58742736313936 0.25000000000000 63.546 > 45 47 Cu 0.79195252651876 0.58742736313936 0.50000000000000 63.546 > 45 48 Cu 0.79195252651876 0.58742736313936 0.75000000000000 63.546 > 45 49 Cu 0.70804747348124 0.08742736313936 0.12500000000000 63.546 > 49 50 Cu 0.70804747348124 0.08742736313936 0.37500000000000 63.546 > 49 51 Cu 0.70804747348124 0.08742736313936 0.62500000000000 63.546 > 49 52 Cu 0.70804747348124 0.08742736313936 0.87500000000000 63.546 > 49 53 Cu 0.29195252651876 0.91257263686064 0.12500000000000 63.546 > 53 54 Cu 0.29195252651876 0.91257263686064 0.37500000000000 63.546 > 53 55 Cu 0.29195252651876 0.91257263686064 0.62500000000000 63.546 > 53 56 Cu 0.29195252651876 0.91257263686064 0.87500000000000 63.546 > 53 57 Cu 0.41257263686064 0.20804747348124 0.00000000000000 63.546 > 57 58 Cu 0.41257263686064 0.20804747348124 0.25000000000000 63.546 > 57 59 Cu 0.41257263686064 0.20804747348124 0.50000000000000 63.546 > 57 60 Cu 0.41257263686064 0.20804747348124 0.75000000000000 63.546 > 57 61 Cu 0.58742736313936 0.79195252651876 0.00000000000000 63.546 > 61 62 Cu 0.58742736313936 0.79195252651876 0.25000000000000 63.546 > 61 63 Cu 0.58742736313936 0.79195252651876 0.50000000000000 63.546 > 61 64 Cu 0.58742736313936 0.79195252651876 0.75000000000000 63.546 > 61 65 Cu 0.00869141086136 0.39766678046090 0.00000000000000 63.546 > 65 66 Cu 0.00869141086136 0.39766678046090 0.25000000000000 63.546 > 65 67 Cu 0.00869141086136 0.39766678046090 0.50000000000000 63.546 > 65 68 Cu 0.00869141086136 0.39766678046090 0.75000000000000 63.546 > 65 69 Cu 0.10233321953910 0.50869141086136 0.12500000000000 63.546 > 69 70 Cu 0.10233321953910 0.50869141086136 0.37500000000000 63.546 > 69 71 Cu 0.10233321953910 0.50869141086136 0.62500000000000 63.546 > 69 72 Cu 0.10233321953910 0.50869141086136 0.87500000000000 63.546 > 69 73 Cu 0.89766678046090 0.49130858913864 0.12500000000000 63.546 > 73 74 Cu 0.89766678046090 0.49130858913864 0.37500000000000 63.546 > 73 75 Cu 0.89766678046090 0.49130858913864 0.62500000000000 63.546 > 73 76 Cu 0.89766678046090 0.49130858913864 0.87500000000000 63.546 > 73 77 Cu 0.99130858913864 0.60233321953910 0.00000000000000 63.546 > 77 78 Cu 0.99130858913864 0.60233321953910 0.25000000000000 63.546 > 77 79 Cu 0.99130858913864 0.60233321953910 0.50000000000000 63.546 > 77 80 Cu 0.99130858913864 0.60233321953910 0.75000000000000 63.546 > 77 81 Cu 0.50869141086136 0.10233321953910 0.12500000000000 63.546 > 81 82 Cu 0.50869141086136 0.10233321953910 0.37500000000000 63.546 > 81 83 Cu 0.50869141086136 0.10233321953910 0.62500000000000 63.546 > 81 84 Cu 0.50869141086136 0.10233321953910 0.87500000000000 63.546 > 81 85 Cu 0.49130858913864 0.89766678046090 0.12500000000000 63.546 > 85 86 Cu 0.49130858913864 0.89766678046090 0.37500000000000 63.546 > 85 87 Cu 0.49130858913864 0.89766678046090 0.62500000000000 63.546 > 85 88 Cu 0.49130858913864 0.89766678046090 0.87500000000000 63.546 > 85 89 Cu 0.39766678046090 0.00869141086136 0.00000000000000 63.546 > 89 90 Cu 0.39766678046090 0.00869141086136 0.25000000000000 63.546 > 89 91 Cu 0.39766678046090 0.00869141086136 0.50000000000000 63.546 > 89 92 Cu 0.39766678046090 0.00869141086136 0.75000000000000 63.546 > 89 93 Cu 0.60233321953910 0.99130858913864 0.00000000000000 63.546 > 93 94 Cu 0.60233321953910 0.99130858913864 0.25000000000000 63.546 > 93 95 Cu 0.60233321953910 0.99130858913864 0.50000000000000 63.546 > 93 96 Cu 0.60233321953910 0.99130858913864 0.75000000000000 63.546 > 93 97 Se 0.39691254196199 0.39691254196199 0.00000000000000 78.960 > 97 98 Se 0.39691254196199 0.39691254196199 0.25000000000000 78.960 > 97 99 Se 0.39691254196199 0.39691254196199 0.50000000000000 78.960 > 97 100 Se 0.39691254196199 0.39691254196199 0.75000000000000 78.960 > 97 101 Se 0.10308745803801 0.89691254196199 0.12500000000000 78.960 > 101 102 Se 0.10308745803801 0.89691254196199 0.37500000000000 78.960 > 101 103 Se 0.10308745803801 0.89691254196199 0.62500000000000 78.960 > 101 104 Se 0.10308745803801 0.89691254196199 0.87500000000000 78.960 > 101 105 Se 0.89691254196199 0.10308745803801 0.12500000000000 78.960 > 105 106 Se 0.89691254196199 0.10308745803801 0.37500000000000 78.960 > 105 107 Se 0.89691254196199 0.10308745803801 0.62500000000000 78.960 > 105 108 Se 0.89691254196199 0.10308745803801 0.87500000000000 78.960 > 105 109 Se 0.60308745803801 0.60308745803801 0.00000000000000 78.960 > 109 110 Se 0.60308745803801 0.60308745803801 0.25000000000000 78.960 > 109 111 Se 0.60308745803801 0.60308745803801 0.50000000000000 78.960 > 109 112 Se 0.60308745803801 0.60308745803801 0.75000000000000 78.960 > 109 113 Se 0.61371563354406 0.18289837324929 0.00000000000000 78.960 > 113 114 Se 0.61371563354406 0.18289837324929 0.25000000000000 78.960 > 113 115 Se 0.61371563354406 0.18289837324929 0.50000000000000 78.960 > 113 116 Se 0.61371563354406 0.18289837324929 0.75000000000000 78.960 > 113 117 Se 0.31710162675071 0.11371563354406 0.12500000000000 78.960 > 117 118 Se 0.31710162675071 0.11371563354406 0.37500000000000 78.960 > 117 119 Se 0.31710162675071 0.11371563354406 0.62500000000000 78.960 > 117 120 Se 0.31710162675071 0.11371563354406 0.87500000000000 78.960 > 117 121 Se 0.68289837324929 0.88628436645594 0.12500000000000 78.960 > 121 122 Se 0.68289837324929 0.88628436645594 0.37500000000000 78.960 > 121 123 Se 0.68289837324929 0.88628436645594 0.62500000000000 78.960 > 121 124 Se 0.68289837324929 0.88628436645594 0.87500000000000 78.960 > 121 125 Se 0.38628436645594 0.81710162675071 0.00000000000000 78.960 > 125 126 Se 0.38628436645594 0.81710162675071 0.25000000000000 78.960 > 125 127 Se 0.38628436645594 0.81710162675071 0.50000000000000 78.960 > 125 128 Se 0.38628436645594 0.81710162675071 0.75000000000000 78.960 > 125 129 Se 0.11371563354406 0.31710162675071 0.12500000000000 78.960 > 129 130 Se 0.11371563354406 0.31710162675071 0.37500000000000 78.960 > 129 131 Se 0.11371563354406 0.31710162675071 0.62500000000000 78.960 > 129 132 Se 0.11371563354406 0.31710162675071 0.87500000000000 78.960 > 129 133 Se 0.88628436645594 0.68289837324929 0.12500000000000 78.960 > 133 134 Se 0.88628436645594 0.68289837324929 0.37500000000000 78.960 > 133 135 Se 0.88628436645594 0.68289837324929 0.62500000000000 78.960 > 133 136 Se 0.88628436645594 0.68289837324929 0.87500000000000 78.960 > 133 137 Se 0.18289837324929 0.61371563354406 0.00000000000000 78.960 > 137 138 Se 0.18289837324929 0.61371563354406 0.25000000000000 78.960 > 137 139 Se 0.18289837324929 0.61371563354406 0.50000000000000 78.960 > 137 140 Se 0.18289837324929 0.61371563354406 0.75000000000000 78.960 > 137 141 Se 0.81710162675071 0.38628436645594 0.00000000000000 78.960 > 141 142 Se 0.81710162675071 0.38628436645594 0.25000000000000 78.960 > 141 143 Se 0.81710162675071 0.38628436645594 0.50000000000000 78.960 > 141 144 Se 0.81710162675071 0.38628436645594 0.75000000000000 78.960 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 27.3564708 0.0000000 0.0000000 0.0000000 27.3564708 0.0000000 0.0000000 0.0000000 139.5920646 -------------------------- Born effective charges -------------------------- 1 Tl 2.7197289 0.3247410 0.0000000 0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 2 Tl 2.7197289 -0.3247410 0.0000000 -0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 3 Tl 2.7197289 -0.3247410 0.0000000 -0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 4 Tl 2.7197289 0.3247410 0.0000000 0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 5 Cu 1.4379206 -0.1329635 0.0000000 -0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 6 Cu 1.4379206 0.1329635 0.0000000 0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 7 Cu 1.4379206 0.1329635 0.0000000 0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 8 Cu 1.4379206 -0.1329635 0.0000000 -0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 9 Cu 1.6022898 0.1375687 0.0000000 -0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 10 Cu 1.5199566 0.2121286 0.0000000 -0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 11 Cu 1.5199566 0.2121286 0.0000000 -0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 12 Cu 1.6022898 0.1375687 0.0000000 -0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 13 Cu 1.6022898 -0.1375687 0.0000000 0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 14 Cu 1.6022898 -0.1375687 0.0000000 0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 15 Cu 1.5199566 -0.2121286 0.0000000 0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 16 Cu 1.5199566 -0.2121286 0.0000000 0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 17 Cu 1.1789226 -0.3985813 0.0000000 0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 18 Cu -0.0094081 -0.3693403 0.0000000 0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 19 Cu -0.0094081 -0.3693403 0.0000000 0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 20 Cu 1.1789226 -0.3985813 0.0000000 0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 21 Cu 1.1789226 0.3985813 0.0000000 -0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 22 Cu 1.1789226 0.3985813 0.0000000 -0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 23 Cu -0.0094081 0.3693403 0.0000000 -0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 24 Cu -0.0094081 0.3693403 0.0000000 -0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 25 Se -3.0516784 0.2125358 0.0000000 0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 26 Se -3.0516784 -0.2125358 0.0000000 -0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 27 Se -3.0516784 -0.2125358 0.0000000 -0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 28 Se -3.0516784 0.2125358 0.0000000 0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 29 Se -2.7290979 0.1245630 0.0000000 -0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 30 Se -2.6686342 0.2268375 0.0000000 -0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 31 Se -2.6686342 0.2268375 0.0000000 -0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 32 Se -2.7290979 0.1245630 0.0000000 -0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 33 Se -2.7290979 -0.1245630 0.0000000 0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 34 Se -2.7290979 -0.1245630 0.0000000 0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 35 Se -2.6686342 -0.2268375 0.0000000 0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 36 Se -2.6686342 -0.2268375 0.0000000 0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:27:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:27:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.659870250000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.659870250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.846023810000000 Atomic positions (fractional): 1 Tl 0.10350557214444 0.10350557214444 0.00000000000000 204.383 2 Tl 0.39649442785556 0.60350557214444 0.50000000000000 204.383 3 Tl 0.60350557214444 0.39649442785556 0.50000000000000 204.383 4 Tl 0.89649442785556 0.89649442785556 0.00000000000000 204.383 5 Cu 0.81447921676522 0.18552078323478 0.00000000000000 63.546 6 Cu 0.31447921676522 0.31447921676522 0.50000000000000 63.546 7 Cu 0.68552078323478 0.68552078323478 0.50000000000000 63.546 8 Cu 0.18552078323478 0.81447921676522 0.00000000000000 63.546 9 Cu 0.20804747348124 0.41257263686064 0.00000000000000 63.546 10 Cu 0.08742736313936 0.70804747348124 0.50000000000000 63.546 11 Cu 0.91257263686064 0.29195252651876 0.50000000000000 63.546 12 Cu 0.79195252651876 0.58742736313936 0.00000000000000 63.546 13 Cu 0.70804747348124 0.08742736313936 0.50000000000000 63.546 14 Cu 0.29195252651876 0.91257263686064 0.50000000000000 63.546 15 Cu 0.41257263686064 0.20804747348124 0.00000000000000 63.546 16 Cu 0.58742736313936 0.79195252651876 0.00000000000000 63.546 17 Cu 0.00869141086136 0.39766678046090 0.00000000000000 63.546 18 Cu 0.10233321953910 0.50869141086136 0.50000000000000 63.546 19 Cu 0.89766678046090 0.49130858913864 0.50000000000000 63.546 20 Cu 0.99130858913864 0.60233321953910 0.00000000000000 63.546 21 Cu 0.50869141086136 0.10233321953910 0.50000000000000 63.546 22 Cu 0.49130858913864 0.89766678046090 0.50000000000000 63.546 23 Cu 0.39766678046090 0.00869141086136 0.00000000000000 63.546 24 Cu 0.60233321953910 0.99130858913864 0.00000000000000 63.546 25 Se 0.39691254196199 0.39691254196199 0.00000000000000 78.960 26 Se 0.10308745803801 0.89691254196199 0.50000000000000 78.960 27 Se 0.89691254196199 0.10308745803801 0.50000000000000 78.960 28 Se 0.60308745803801 0.60308745803801 0.00000000000000 78.960 29 Se 0.61371563354406 0.18289837324929 0.00000000000000 78.960 30 Se 0.31710162675071 0.11371563354406 0.50000000000000 78.960 31 Se 0.68289837324929 0.88628436645594 0.50000000000000 78.960 32 Se 0.38628436645594 0.81710162675071 0.00000000000000 78.960 33 Se 0.11371563354406 0.31710162675071 0.50000000000000 78.960 34 Se 0.88628436645594 0.68289837324929 0.50000000000000 78.960 35 Se 0.18289837324929 0.61371563354406 0.00000000000000 78.960 36 Se 0.81710162675071 0.38628436645594 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.659870250000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.659870250000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.384095240000001 Atomic positions (fractional): 1 Tl 0.10350557214444 0.10350557214444 0.00000000000000 204.383 > 1 2 Tl 0.10350557214444 0.10350557214444 0.25000000000000 204.383 > 1 3 Tl 0.10350557214444 0.10350557214444 0.50000000000000 204.383 > 1 4 Tl 0.10350557214444 0.10350557214444 0.75000000000000 204.383 > 1 5 Tl 0.39649442785556 0.60350557214444 0.12500000000000 204.383 > 5 6 Tl 0.39649442785556 0.60350557214444 0.37500000000000 204.383 > 5 7 Tl 0.39649442785556 0.60350557214444 0.62500000000000 204.383 > 5 8 Tl 0.39649442785556 0.60350557214444 0.87500000000000 204.383 > 5 9 Tl 0.60350557214444 0.39649442785556 0.12500000000000 204.383 > 9 10 Tl 0.60350557214444 0.39649442785556 0.37500000000000 204.383 > 9 11 Tl 0.60350557214444 0.39649442785556 0.62500000000000 204.383 > 9 12 Tl 0.60350557214444 0.39649442785556 0.87500000000000 204.383 > 9 13 Tl 0.89649442785556 0.89649442785556 0.00000000000000 204.383 > 13 14 Tl 0.89649442785556 0.89649442785556 0.25000000000000 204.383 > 13 15 Tl 0.89649442785556 0.89649442785556 0.50000000000000 204.383 > 13 16 Tl 0.89649442785556 0.89649442785556 0.75000000000000 204.383 > 13 17 Cu 0.81447921676522 0.18552078323478 0.00000000000000 63.546 > 17 18 Cu 0.81447921676522 0.18552078323478 0.25000000000000 63.546 > 17 19 Cu 0.81447921676522 0.18552078323478 0.50000000000000 63.546 > 17 20 Cu 0.81447921676522 0.18552078323478 0.75000000000000 63.546 > 17 21 Cu 0.31447921676522 0.31447921676522 0.12500000000000 63.546 > 21 22 Cu 0.31447921676522 0.31447921676522 0.37500000000000 63.546 > 21 23 Cu 0.31447921676522 0.31447921676522 0.62500000000000 63.546 > 21 24 Cu 0.31447921676522 0.31447921676522 0.87500000000000 63.546 > 21 25 Cu 0.68552078323478 0.68552078323478 0.12500000000000 63.546 > 25 26 Cu 0.68552078323478 0.68552078323478 0.37500000000000 63.546 > 25 27 Cu 0.68552078323478 0.68552078323478 0.62500000000000 63.546 > 25 28 Cu 0.68552078323478 0.68552078323478 0.87500000000000 63.546 > 25 29 Cu 0.18552078323478 0.81447921676522 0.00000000000000 63.546 > 29 30 Cu 0.18552078323478 0.81447921676522 0.25000000000000 63.546 > 29 31 Cu 0.18552078323478 0.81447921676522 0.50000000000000 63.546 > 29 32 Cu 0.18552078323478 0.81447921676522 0.75000000000000 63.546 > 29 33 Cu 0.20804747348124 0.41257263686064 0.00000000000000 63.546 > 33 34 Cu 0.20804747348124 0.41257263686064 0.25000000000000 63.546 > 33 35 Cu 0.20804747348124 0.41257263686064 0.50000000000000 63.546 > 33 36 Cu 0.20804747348124 0.41257263686064 0.75000000000000 63.546 > 33 37 Cu 0.08742736313936 0.70804747348124 0.12500000000000 63.546 > 37 38 Cu 0.08742736313936 0.70804747348124 0.37500000000000 63.546 > 37 39 Cu 0.08742736313936 0.70804747348124 0.62500000000000 63.546 > 37 40 Cu 0.08742736313936 0.70804747348124 0.87500000000000 63.546 > 37 41 Cu 0.91257263686064 0.29195252651876 0.12500000000000 63.546 > 41 42 Cu 0.91257263686064 0.29195252651876 0.37500000000000 63.546 > 41 43 Cu 0.91257263686064 0.29195252651876 0.62500000000000 63.546 > 41 44 Cu 0.91257263686064 0.29195252651876 0.87500000000000 63.546 > 41 45 Cu 0.79195252651876 0.58742736313936 0.00000000000000 63.546 > 45 46 Cu 0.79195252651876 0.58742736313936 0.25000000000000 63.546 > 45 47 Cu 0.79195252651876 0.58742736313936 0.50000000000000 63.546 > 45 48 Cu 0.79195252651876 0.58742736313936 0.75000000000000 63.546 > 45 49 Cu 0.70804747348124 0.08742736313936 0.12500000000000 63.546 > 49 50 Cu 0.70804747348124 0.08742736313936 0.37500000000000 63.546 > 49 51 Cu 0.70804747348124 0.08742736313936 0.62500000000000 63.546 > 49 52 Cu 0.70804747348124 0.08742736313936 0.87500000000000 63.546 > 49 53 Cu 0.29195252651876 0.91257263686064 0.12500000000000 63.546 > 53 54 Cu 0.29195252651876 0.91257263686064 0.37500000000000 63.546 > 53 55 Cu 0.29195252651876 0.91257263686064 0.62500000000000 63.546 > 53 56 Cu 0.29195252651876 0.91257263686064 0.87500000000000 63.546 > 53 57 Cu 0.41257263686064 0.20804747348124 0.00000000000000 63.546 > 57 58 Cu 0.41257263686064 0.20804747348124 0.25000000000000 63.546 > 57 59 Cu 0.41257263686064 0.20804747348124 0.50000000000000 63.546 > 57 60 Cu 0.41257263686064 0.20804747348124 0.75000000000000 63.546 > 57 61 Cu 0.58742736313936 0.79195252651876 0.00000000000000 63.546 > 61 62 Cu 0.58742736313936 0.79195252651876 0.25000000000000 63.546 > 61 63 Cu 0.58742736313936 0.79195252651876 0.50000000000000 63.546 > 61 64 Cu 0.58742736313936 0.79195252651876 0.75000000000000 63.546 > 61 65 Cu 0.00869141086136 0.39766678046090 0.00000000000000 63.546 > 65 66 Cu 0.00869141086136 0.39766678046090 0.25000000000000 63.546 > 65 67 Cu 0.00869141086136 0.39766678046090 0.50000000000000 63.546 > 65 68 Cu 0.00869141086136 0.39766678046090 0.75000000000000 63.546 > 65 69 Cu 0.10233321953910 0.50869141086136 0.12500000000000 63.546 > 69 70 Cu 0.10233321953910 0.50869141086136 0.37500000000000 63.546 > 69 71 Cu 0.10233321953910 0.50869141086136 0.62500000000000 63.546 > 69 72 Cu 0.10233321953910 0.50869141086136 0.87500000000000 63.546 > 69 73 Cu 0.89766678046090 0.49130858913864 0.12500000000000 63.546 > 73 74 Cu 0.89766678046090 0.49130858913864 0.37500000000000 63.546 > 73 75 Cu 0.89766678046090 0.49130858913864 0.62500000000000 63.546 > 73 76 Cu 0.89766678046090 0.49130858913864 0.87500000000000 63.546 > 73 77 Cu 0.99130858913864 0.60233321953910 0.00000000000000 63.546 > 77 78 Cu 0.99130858913864 0.60233321953910 0.25000000000000 63.546 > 77 79 Cu 0.99130858913864 0.60233321953910 0.50000000000000 63.546 > 77 80 Cu 0.99130858913864 0.60233321953910 0.75000000000000 63.546 > 77 81 Cu 0.50869141086136 0.10233321953910 0.12500000000000 63.546 > 81 82 Cu 0.50869141086136 0.10233321953910 0.37500000000000 63.546 > 81 83 Cu 0.50869141086136 0.10233321953910 0.62500000000000 63.546 > 81 84 Cu 0.50869141086136 0.10233321953910 0.87500000000000 63.546 > 81 85 Cu 0.49130858913864 0.89766678046090 0.12500000000000 63.546 > 85 86 Cu 0.49130858913864 0.89766678046090 0.37500000000000 63.546 > 85 87 Cu 0.49130858913864 0.89766678046090 0.62500000000000 63.546 > 85 88 Cu 0.49130858913864 0.89766678046090 0.87500000000000 63.546 > 85 89 Cu 0.39766678046090 0.00869141086136 0.00000000000000 63.546 > 89 90 Cu 0.39766678046090 0.00869141086136 0.25000000000000 63.546 > 89 91 Cu 0.39766678046090 0.00869141086136 0.50000000000000 63.546 > 89 92 Cu 0.39766678046090 0.00869141086136 0.75000000000000 63.546 > 89 93 Cu 0.60233321953910 0.99130858913864 0.00000000000000 63.546 > 93 94 Cu 0.60233321953910 0.99130858913864 0.25000000000000 63.546 > 93 95 Cu 0.60233321953910 0.99130858913864 0.50000000000000 63.546 > 93 96 Cu 0.60233321953910 0.99130858913864 0.75000000000000 63.546 > 93 97 Se 0.39691254196199 0.39691254196199 0.00000000000000 78.960 > 97 98 Se 0.39691254196199 0.39691254196199 0.25000000000000 78.960 > 97 99 Se 0.39691254196199 0.39691254196199 0.50000000000000 78.960 > 97 100 Se 0.39691254196199 0.39691254196199 0.75000000000000 78.960 > 97 101 Se 0.10308745803801 0.89691254196199 0.12500000000000 78.960 > 101 102 Se 0.10308745803801 0.89691254196199 0.37500000000000 78.960 > 101 103 Se 0.10308745803801 0.89691254196199 0.62500000000000 78.960 > 101 104 Se 0.10308745803801 0.89691254196199 0.87500000000000 78.960 > 101 105 Se 0.89691254196199 0.10308745803801 0.12500000000000 78.960 > 105 106 Se 0.89691254196199 0.10308745803801 0.37500000000000 78.960 > 105 107 Se 0.89691254196199 0.10308745803801 0.62500000000000 78.960 > 105 108 Se 0.89691254196199 0.10308745803801 0.87500000000000 78.960 > 105 109 Se 0.60308745803801 0.60308745803801 0.00000000000000 78.960 > 109 110 Se 0.60308745803801 0.60308745803801 0.25000000000000 78.960 > 109 111 Se 0.60308745803801 0.60308745803801 0.50000000000000 78.960 > 109 112 Se 0.60308745803801 0.60308745803801 0.75000000000000 78.960 > 109 113 Se 0.61371563354406 0.18289837324929 0.00000000000000 78.960 > 113 114 Se 0.61371563354406 0.18289837324929 0.25000000000000 78.960 > 113 115 Se 0.61371563354406 0.18289837324929 0.50000000000000 78.960 > 113 116 Se 0.61371563354406 0.18289837324929 0.75000000000000 78.960 > 113 117 Se 0.31710162675071 0.11371563354406 0.12500000000000 78.960 > 117 118 Se 0.31710162675071 0.11371563354406 0.37500000000000 78.960 > 117 119 Se 0.31710162675071 0.11371563354406 0.62500000000000 78.960 > 117 120 Se 0.31710162675071 0.11371563354406 0.87500000000000 78.960 > 117 121 Se 0.68289837324929 0.88628436645594 0.12500000000000 78.960 > 121 122 Se 0.68289837324929 0.88628436645594 0.37500000000000 78.960 > 121 123 Se 0.68289837324929 0.88628436645594 0.62500000000000 78.960 > 121 124 Se 0.68289837324929 0.88628436645594 0.87500000000000 78.960 > 121 125 Se 0.38628436645594 0.81710162675071 0.00000000000000 78.960 > 125 126 Se 0.38628436645594 0.81710162675071 0.25000000000000 78.960 > 125 127 Se 0.38628436645594 0.81710162675071 0.50000000000000 78.960 > 125 128 Se 0.38628436645594 0.81710162675071 0.75000000000000 78.960 > 125 129 Se 0.11371563354406 0.31710162675071 0.12500000000000 78.960 > 129 130 Se 0.11371563354406 0.31710162675071 0.37500000000000 78.960 > 129 131 Se 0.11371563354406 0.31710162675071 0.62500000000000 78.960 > 129 132 Se 0.11371563354406 0.31710162675071 0.87500000000000 78.960 > 129 133 Se 0.88628436645594 0.68289837324929 0.12500000000000 78.960 > 133 134 Se 0.88628436645594 0.68289837324929 0.37500000000000 78.960 > 133 135 Se 0.88628436645594 0.68289837324929 0.62500000000000 78.960 > 133 136 Se 0.88628436645594 0.68289837324929 0.87500000000000 78.960 > 133 137 Se 0.18289837324929 0.61371563354406 0.00000000000000 78.960 > 137 138 Se 0.18289837324929 0.61371563354406 0.25000000000000 78.960 > 137 139 Se 0.18289837324929 0.61371563354406 0.50000000000000 78.960 > 137 140 Se 0.18289837324929 0.61371563354406 0.75000000000000 78.960 > 137 141 Se 0.81710162675071 0.38628436645594 0.00000000000000 78.960 > 141 142 Se 0.81710162675071 0.38628436645594 0.25000000000000 78.960 > 141 143 Se 0.81710162675071 0.38628436645594 0.50000000000000 78.960 > 141 144 Se 0.81710162675071 0.38628436645594 0.75000000000000 78.960 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 27.3564708 0.0000000 0.0000000 0.0000000 27.3564708 0.0000000 0.0000000 0.0000000 139.5920646 -------------------------- Born effective charges -------------------------- 1 Tl 2.7197289 0.3247410 0.0000000 0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 2 Tl 2.7197289 -0.3247410 0.0000000 -0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 3 Tl 2.7197289 -0.3247410 0.0000000 -0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 4 Tl 2.7197289 0.3247410 0.0000000 0.3247410 2.7197289 0.0000000 0.0000000 0.0000000 4.7900054 5 Cu 1.4379206 -0.1329635 0.0000000 -0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 6 Cu 1.4379206 0.1329635 0.0000000 0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 7 Cu 1.4379206 0.1329635 0.0000000 0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 8 Cu 1.4379206 -0.1329635 0.0000000 -0.1329635 1.4379206 0.0000000 0.0000000 0.0000000 3.6183232 9 Cu 1.6022898 0.1375687 0.0000000 -0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 10 Cu 1.5199566 0.2121286 0.0000000 -0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 11 Cu 1.5199566 0.2121286 0.0000000 -0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 12 Cu 1.6022898 0.1375687 0.0000000 -0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 13 Cu 1.6022898 -0.1375687 0.0000000 0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 14 Cu 1.6022898 -0.1375687 0.0000000 0.2121286 1.5199566 0.0000000 0.0000000 0.0000000 3.3246824 15 Cu 1.5199566 -0.2121286 0.0000000 0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 16 Cu 1.5199566 -0.2121286 0.0000000 0.1375687 1.6022898 0.0000000 0.0000000 0.0000000 3.3246824 17 Cu 1.1789226 -0.3985813 0.0000000 0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 18 Cu -0.0094081 -0.3693403 0.0000000 0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 19 Cu -0.0094081 -0.3693403 0.0000000 0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 20 Cu 1.1789226 -0.3985813 0.0000000 0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 21 Cu 1.1789226 0.3985813 0.0000000 -0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 22 Cu 1.1789226 0.3985813 0.0000000 -0.3693403 -0.0094081 0.0000000 0.0000000 0.0000000 3.5485467 23 Cu -0.0094081 0.3693403 0.0000000 -0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 24 Cu -0.0094081 0.3693403 0.0000000 -0.3985813 1.1789226 0.0000000 0.0000000 0.0000000 3.5485467 25 Se -3.0516784 0.2125358 0.0000000 0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 26 Se -3.0516784 -0.2125358 0.0000000 -0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 27 Se -3.0516784 -0.2125358 0.0000000 -0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 28 Se -3.0516784 0.2125358 0.0000000 0.2125358 -3.0516784 0.0000000 0.0000000 0.0000000 -7.1514278 29 Se -2.7290979 0.1245630 0.0000000 -0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 30 Se -2.6686342 0.2268375 0.0000000 -0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 31 Se -2.6686342 0.2268375 0.0000000 -0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 32 Se -2.7290979 0.1245630 0.0000000 -0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 33 Se -2.7290979 -0.1245630 0.0000000 0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 34 Se -2.7290979 -0.1245630 0.0000000 0.2268375 -2.6686342 0.0000000 0.0000000 0.0000000 -7.5016795 35 Se -2.6686342 -0.2268375 0.0000000 0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 36 Se -2.6686342 -0.2268375 0.0000000 0.1245630 -2.7290979 0.0000000 0.0000000 0.0000000 -7.5016795 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 299, Lambda: 0.41 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.762 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.909 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 0.000) 0.000 4.921 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.295 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.562 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.726 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.724 ( 0.000 0.000 0.000) 0.000 6.724 ( 0.000 0.000 0.000) 0.000 6.891 ( 0.000 0.000 0.000) 0.000 7.071 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 13.346 0.000 0.000) 13.346 0.298 ( 14.765 0.000 0.000) 14.765 0.675 ( 23.020 0.000 0.000) 23.020 0.725 ( 0.570 0.000 0.000) 0.570 0.814 ( 4.208 0.000 0.000) 4.208 0.825 ( -11.363 0.000 0.000) 11.363 0.930 ( 1.390 0.000 0.000) 1.390 0.944 ( 11.858 0.000 0.000) 11.858 1.007 ( 8.322 0.000 0.000) 8.322 1.010 ( 1.145 0.000 0.000) 1.145 1.041 ( 0.045 0.000 0.000) 0.045 1.145 ( 4.111 0.000 0.000) 4.111 1.155 ( 4.357 0.000 0.000) 4.357 1.228 ( -1.167 0.000 0.000) 1.167 1.276 ( -4.886 0.000 0.000) 4.886 1.347 ( -0.583 0.000 0.000) 0.583 1.381 ( -2.672 0.000 0.000) 2.672 1.419 ( 3.778 0.000 0.000) 3.778 1.460 ( 1.704 0.000 0.000) 1.704 1.479 ( 3.538 0.000 0.000) 3.538 1.574 ( -3.242 0.000 0.000) 3.242 1.621 ( -4.432 0.000 0.000) 4.432 1.669 ( -5.290 0.000 0.000) 5.290 1.673 ( -4.923 0.000 0.000) 4.923 1.701 ( -3.513 0.000 0.000) 3.513 1.754 ( -0.866 0.000 0.000) 0.866 1.767 ( -1.426 0.000 0.000) 1.426 1.799 ( 4.405 0.000 0.000) 4.405 1.912 ( 5.376 0.000 0.000) 5.376 1.986 ( -7.944 0.000 0.000) 7.944 2.007 ( 1.235 0.000 0.000) 1.235 2.038 ( -5.221 0.000 0.000) 5.221 2.066 ( -2.415 0.000 0.000) 2.415 2.129 ( -0.660 0.000 0.000) 0.660 2.172 ( 6.941 0.000 0.000) 6.941 2.211 ( -0.080 0.000 0.000) 0.080 2.295 ( 0.499 0.000 0.000) 0.499 2.311 ( -0.438 0.000 0.000) 0.438 2.315 ( 0.318 0.000 0.000) 0.318 2.401 ( -2.689 0.000 0.000) 2.689 2.409 ( 0.766 0.000 0.000) 0.766 2.411 ( -4.137 0.000 0.000) 4.137 2.441 ( 4.427 0.000 0.000) 4.427 2.522 ( 5.367 0.000 0.000) 5.367 2.567 ( 2.193 0.000 0.000) 2.193 2.569 ( 0.459 0.000 0.000) 0.459 2.665 ( 3.618 0.000 0.000) 3.618 2.665 ( -2.290 0.000 0.000) 2.290 2.672 ( -1.656 0.000 0.000) 1.656 2.701 ( -5.543 0.000 0.000) 5.543 2.772 ( -2.134 0.000 0.000) 2.134 2.802 ( -0.175 0.000 0.000) 0.175 2.846 ( 1.715 0.000 0.000) 1.715 2.898 ( 2.577 0.000 0.000) 2.577 3.068 ( -2.665 0.000 0.000) 2.665 3.127 ( -4.194 0.000 0.000) 4.194 3.132 ( 0.883 0.000 0.000) 0.883 3.186 ( -2.729 0.000 0.000) 2.729 3.203 ( -2.384 0.000 0.000) 2.384 3.205 ( -1.928 0.000 0.000) 1.928 3.341 ( 5.760 0.000 0.000) 5.760 3.522 ( -0.617 0.000 0.000) 0.617 3.563 ( -2.715 0.000 0.000) 2.715 3.573 ( -2.421 0.000 0.000) 2.421 3.719 ( -0.730 0.000 0.000) 0.730 3.791 ( 0.023 0.000 0.000) 0.023 3.847 ( 2.181 0.000 0.000) 2.181 3.912 ( -2.155 0.000 0.000) 2.155 3.993 ( 2.767 0.000 0.000) 2.767 4.009 ( 1.931 0.000 0.000) 1.931 4.010 ( 4.904 0.000 0.000) 4.904 4.010 ( 2.061 0.000 0.000) 2.061 4.096 ( -1.581 0.000 0.000) 1.581 4.098 ( -1.441 0.000 0.000) 1.441 4.162 ( -4.354 0.000 0.000) 4.354 4.234 ( -3.454 0.000 0.000) 3.454 4.411 ( 1.656 0.000 0.000) 1.656 4.497 ( 2.999 0.000 0.000) 2.999 4.519 ( -3.050 0.000 0.000) 3.050 4.523 ( 1.774 0.000 0.000) 1.774 4.617 ( -3.729 0.000 0.000) 3.729 4.671 ( -3.071 0.000 0.000) 3.071 4.712 ( 1.173 0.000 0.000) 1.173 4.734 ( 0.047 0.000 0.000) 0.047 4.878 ( 1.073 0.000 0.000) 1.073 4.915 ( -0.548 0.000 0.000) 0.548 5.014 ( 1.368 0.000 0.000) 1.368 5.113 ( -2.815 0.000 0.000) 2.815 5.151 ( 2.148 0.000 0.000) 2.148 5.255 ( -2.955 0.000 0.000) 2.955 5.427 ( 0.323 0.000 0.000) 0.323 5.434 ( 0.344 0.000 0.000) 0.344 5.466 ( 1.939 0.000 0.000) 1.939 5.545 ( 1.222 0.000 0.000) 1.222 5.549 ( -1.299 0.000 0.000) 1.299 5.584 ( -0.255 0.000 0.000) 0.255 5.660 ( 1.608 0.000 0.000) 1.608 5.687 ( 0.001 0.000 0.000) 0.001 5.807 ( 5.112 0.000 0.000) 5.112 5.861 ( 2.141 0.000 0.000) 2.141 6.224 ( 3.404 0.000 0.000) 3.404 6.422 ( -4.202 0.000 0.000) 4.202 6.641 ( 0.414 0.000 0.000) 0.414 6.644 ( 0.978 0.000 0.000) 0.978 6.703 ( -1.857 0.000 0.000) 1.857 6.714 ( -1.495 0.000 0.000) 1.495 6.914 ( 2.324 0.000 0.000) 2.324 7.043 ( -2.677 0.000 0.000) 2.677 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -11.455 0.000 0.000) 11.455 0.517 ( 11.455 0.000 0.000) 11.455 0.578 ( -13.469 0.000 0.000) 13.469 0.578 ( 13.469 0.000 0.000) 13.469 0.886 ( -2.428 0.000 0.000) 2.428 0.886 ( 2.429 0.000 0.000) 2.429 1.033 ( -0.923 0.000 0.000) 0.923 1.033 ( 0.923 0.000 0.000) 0.923 1.148 ( -3.751 0.000 0.000) 3.751 1.148 ( 3.749 0.000 0.000) 3.749 1.174 ( -0.122 0.000 0.000) 0.122 1.174 ( 0.124 0.000 0.000) 0.124 1.199 ( -1.816 0.000 0.000) 1.816 1.199 ( 1.816 0.000 0.000) 1.816 1.295 ( -2.601 0.000 0.000) 2.601 1.295 ( 2.604 0.000 0.000) 2.604 1.324 ( -17.998 0.000 0.000) 17.998 1.324 ( 17.998 0.000 0.000) 17.998 1.507 ( -2.867 0.000 0.000) 2.867 1.507 ( 2.867 0.000 0.000) 2.867 1.542 ( -6.865 0.000 0.000) 6.865 1.542 ( 6.865 0.000 0.000) 6.865 1.572 ( -5.021 0.000 0.000) 5.021 1.572 ( 5.021 0.000 0.000) 5.021 1.712 ( -2.051 0.000 0.000) 2.051 1.712 ( 2.052 0.000 0.000) 2.052 1.836 ( -6.543 0.000 0.000) 6.543 1.836 ( 6.544 0.000 0.000) 6.544 1.899 ( -5.311 0.000 0.000) 5.311 1.899 ( 5.311 0.000 0.000) 5.311 2.024 ( -1.266 0.000 0.000) 1.266 2.024 ( 1.267 0.000 0.000) 1.267 2.056 ( -5.436 0.000 0.000) 5.436 2.056 ( 5.436 0.000 0.000) 5.436 2.249 ( -2.587 0.000 0.000) 2.587 2.249 ( 2.587 0.000 0.000) 2.587 2.311 ( -5.992 0.000 0.000) 5.992 2.311 ( 5.992 0.000 0.000) 5.992 2.320 ( -1.777 0.000 0.000) 1.777 2.320 ( 1.777 0.000 0.000) 1.777 2.400 ( -1.987 0.000 0.000) 1.987 2.400 ( 1.987 0.000 0.000) 1.987 2.550 ( -5.385 0.000 0.000) 5.385 2.550 ( 5.385 0.000 0.000) 5.385 2.605 ( -2.911 0.000 0.000) 2.911 2.605 ( 2.911 0.000 0.000) 2.911 2.617 ( -3.737 0.000 0.000) 3.737 2.617 ( 3.737 0.000 0.000) 3.737 2.676 ( -3.715 0.000 0.000) 3.715 2.676 ( 3.716 0.000 0.000) 3.716 2.758 ( -2.968 0.000 0.000) 2.968 2.758 ( 2.969 0.000 0.000) 2.969 2.898 ( -2.764 0.000 0.000) 2.764 2.898 ( 2.764 0.000 0.000) 2.764 3.065 ( -2.380 0.000 0.000) 2.380 3.065 ( 2.380 0.000 0.000) 2.380 3.159 ( -0.841 0.000 0.000) 0.841 3.159 ( 0.842 0.000 0.000) 0.842 3.162 ( -2.076 0.000 0.000) 2.076 3.162 ( 2.076 0.000 0.000) 2.076 3.460 ( -6.245 0.000 0.000) 6.245 3.460 ( 6.245 0.000 0.000) 6.245 3.530 ( -1.456 0.000 0.000) 1.456 3.530 ( 1.456 0.000 0.000) 1.456 3.759 ( -3.136 0.000 0.000) 3.136 3.759 ( 3.136 0.000 0.000) 3.136 3.879 ( -1.157 0.000 0.000) 1.157 3.879 ( 1.157 0.000 0.000) 1.157 4.054 ( -1.795 0.000 0.000) 1.795 4.054 ( 1.795 0.000 0.000) 1.795 4.058 ( -1.809 0.000 0.000) 1.809 4.058 ( 1.809 0.000 0.000) 1.809 4.061 ( -3.696 0.000 0.000) 3.696 4.061 ( 3.696 0.000 0.000) 3.696 4.135 ( -5.581 0.000 0.000) 5.581 4.135 ( 5.581 0.000 0.000) 5.581 4.457 ( -2.881 0.000 0.000) 2.881 4.457 ( 2.881 0.000 0.000) 2.881 4.547 ( -2.815 0.000 0.000) 2.815 4.548 ( 2.815 0.000 0.000) 2.815 4.593 ( -4.376 0.000 0.000) 4.376 4.593 ( 4.376 0.000 0.000) 4.376 4.731 ( -0.512 0.000 0.000) 0.512 4.731 ( 0.513 0.000 0.000) 0.513 4.900 ( -1.001 0.000 0.000) 1.001 4.900 ( 1.002 0.000 0.000) 1.002 5.055 ( -2.724 0.000 0.000) 2.724 5.055 ( 2.724 0.000 0.000) 2.724 5.199 ( -2.651 0.000 0.000) 2.651 5.199 ( 2.653 0.000 0.000) 2.653 5.433 ( -0.271 0.000 0.000) 0.271 5.433 ( 0.271 0.000 0.000) 0.271 5.513 ( -2.322 0.000 0.000) 2.322 5.513 ( 2.322 0.000 0.000) 2.322 5.568 ( -1.056 0.000 0.000) 1.056 5.568 ( 1.056 0.000 0.000) 1.056 5.686 ( -0.656 0.000 0.000) 0.656 5.686 ( 0.658 0.000 0.000) 0.658 5.878 ( -1.263 0.000 0.000) 1.263 5.878 ( 1.264 0.000 0.000) 1.264 6.318 ( -5.639 0.000 0.000) 5.639 6.318 ( 5.640 0.000 0.000) 5.640 6.656 ( -0.841 0.000 0.000) 0.841 6.656 ( 0.841 0.000 0.000) 0.841 6.682 ( -1.114 0.000 0.000) 1.114 6.682 ( 1.114 0.000 0.000) 1.114 6.976 ( -3.680 0.000 0.000) 3.680 6.976 ( 3.681 0.000 0.000) 3.681 ======================= Grid point 6 (4/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 10.155 10.155 0.000) 14.362 0.500 ( 12.056 12.056 0.000) 17.050 0.806 ( 1.124 1.124 0.000) 1.589 0.839 ( -3.721 -3.721 0.000) 5.263 0.859 ( 11.056 11.056 0.000) 15.636 0.885 ( -3.003 -3.003 0.000) 4.246 0.889 ( 4.776 4.776 0.000) 6.754 0.929 ( 12.503 12.503 0.000) 17.683 0.950 ( 0.621 0.621 0.000) 0.878 1.033 ( -3.078 -3.078 0.000) 4.353 1.077 ( 6.915 6.915 0.000) 9.779 1.188 ( 2.610 2.610 0.000) 3.691 1.196 ( 3.537 3.537 0.000) 5.002 1.229 ( -0.051 -0.051 0.000) 0.073 1.291 ( -3.831 -3.831 0.000) 5.418 1.326 ( -1.172 -1.172 0.000) 1.657 1.337 ( 1.675 1.675 0.000) 2.369 1.450 ( 1.133 1.133 0.000) 1.602 1.470 ( 1.120 1.120 0.000) 1.584 1.525 ( 4.203 4.203 0.000) 5.943 1.542 ( -2.202 -2.202 0.000) 3.115 1.616 ( -4.493 -4.493 0.000) 6.354 1.619 ( -0.168 -0.168 0.000) 0.238 1.650 ( -3.893 -3.893 0.000) 5.506 1.712 ( -0.322 -0.322 0.000) 0.455 1.720 ( -2.317 -2.317 0.000) 3.277 1.760 ( 0.604 0.604 0.000) 0.854 1.855 ( 0.501 0.501 0.000) 0.709 1.872 ( -5.425 -5.425 0.000) 7.672 1.970 ( -5.152 -5.152 0.000) 7.287 1.978 ( 4.868 4.868 0.000) 6.885 2.024 ( -1.312 -1.312 0.000) 1.856 2.095 ( -0.926 -0.926 0.000) 1.310 2.141 ( 2.739 2.739 0.000) 3.873 2.166 ( 1.306 1.306 0.000) 1.847 2.176 ( -1.777 -1.777 0.000) 2.512 2.262 ( -2.923 -2.923 0.000) 4.134 2.307 ( 0.036 0.036 0.000) 0.050 2.350 ( 2.194 2.194 0.000) 3.103 2.381 ( -5.610 -5.610 0.000) 7.934 2.393 ( 1.422 1.422 0.000) 2.012 2.490 ( 4.371 4.371 0.000) 6.181 2.492 ( 1.100 1.100 0.000) 1.556 2.495 ( 1.779 1.779 0.000) 2.515 2.543 ( 2.729 2.729 0.000) 3.859 2.564 ( -0.182 -0.182 0.000) 0.258 2.638 ( -2.682 -2.682 0.000) 3.793 2.655 ( -1.846 -1.846 0.000) 2.610 2.684 ( -0.476 -0.476 0.000) 0.673 2.713 ( -2.183 -2.183 0.000) 3.087 2.756 ( 2.088 2.088 0.000) 2.952 2.811 ( 0.377 0.377 0.000) 0.533 2.835 ( -0.782 -0.782 0.000) 1.105 2.918 ( 2.304 2.304 0.000) 3.258 3.016 ( -4.165 -4.165 0.000) 5.890 3.119 ( -0.793 -0.793 0.000) 1.122 3.141 ( 0.920 0.920 0.000) 1.302 3.150 ( -2.168 -2.168 0.000) 3.066 3.174 ( -3.630 -3.630 0.000) 5.134 3.193 ( -1.105 -1.105 0.000) 1.563 3.336 ( 1.252 1.252 0.000) 1.771 3.497 ( -4.209 -4.209 0.000) 5.952 3.537 ( 1.127 1.127 0.000) 1.594 3.611 ( 0.196 0.196 0.000) 0.278 3.704 ( 0.550 0.550 0.000) 0.777 3.811 ( -0.670 -0.670 0.000) 0.947 3.831 ( 1.090 1.090 0.000) 1.541 3.904 ( -1.686 -1.686 0.000) 2.385 3.956 ( 0.228 0.228 0.000) 0.323 4.004 ( 0.641 0.641 0.000) 0.907 4.045 ( 2.210 2.210 0.000) 3.125 4.067 ( -1.823 -1.823 0.000) 2.579 4.092 ( 4.595 4.595 0.000) 6.498 4.106 ( -0.250 -0.250 0.000) 0.354 4.109 ( -5.033 -5.033 0.000) 7.118 4.231 ( -1.226 -1.226 0.000) 1.734 4.423 ( 1.203 1.203 0.000) 1.701 4.461 ( 0.134 0.134 0.000) 0.189 4.527 ( 0.607 0.607 0.000) 0.858 4.538 ( -1.231 -1.231 0.000) 1.740 4.587 ( -3.209 -3.209 0.000) 4.538 4.596 ( -2.065 -2.065 0.000) 2.920 4.736 ( 2.716 2.716 0.000) 3.842 4.828 ( 1.900 1.900 0.000) 2.687 4.852 ( -0.485 -0.485 0.000) 0.685 4.912 ( -0.594 -0.594 0.000) 0.840 5.020 ( 0.735 0.735 0.000) 1.039 5.089 ( -2.115 -2.115 0.000) 2.992 5.170 ( 1.727 1.727 0.000) 2.442 5.239 ( -1.373 -1.373 0.000) 1.941 5.432 ( 0.661 0.661 0.000) 0.934 5.458 ( 1.199 1.199 0.000) 1.696 5.463 ( 0.436 0.436 0.000) 0.617 5.518 ( -0.429 -0.429 0.000) 0.607 5.537 ( -1.186 -1.186 0.000) 1.678 5.569 ( -2.497 -2.497 0.000) 3.531 5.696 ( 4.514 4.514 0.000) 6.384 5.779 ( 1.726 1.726 0.000) 2.440 5.807 ( 3.758 3.758 0.000) 5.315 5.892 ( 1.910 1.910 0.000) 2.701 6.248 ( 2.457 2.457 0.000) 3.474 6.395 ( -2.750 -2.750 0.000) 3.889 6.615 ( -0.787 -0.787 0.000) 1.113 6.665 ( -2.463 -2.463 0.000) 3.483 6.677 ( 1.659 1.659 0.000) 2.346 6.732 ( 0.179 0.179 0.000) 0.253 6.909 ( 0.605 0.605 0.000) 0.856 7.015 ( -2.681 -2.681 0.000) 3.792 ======================= Grid point 7 (5/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -11.593 5.820 0.000) 12.972 0.640 ( 11.593 5.820 0.000) 12.972 0.693 ( -8.406 12.639 0.000) 15.179 0.693 ( 8.406 12.640 0.000) 15.180 0.924 ( -2.293 3.243 0.000) 3.971 0.924 ( 2.294 3.244 0.000) 3.973 0.950 ( -4.687 -6.978 0.000) 8.406 0.950 ( 4.687 -6.978 0.000) 8.406 1.121 ( -9.948 -3.302 0.000) 10.481 1.121 ( 9.948 -3.301 0.000) 10.481 1.209 ( -5.411 4.042 0.000) 6.754 1.209 ( 5.412 4.043 0.000) 6.756 1.221 ( -0.851 1.275 0.000) 1.533 1.221 ( 0.851 1.275 0.000) 1.533 1.287 ( -6.690 0.766 0.000) 6.733 1.287 ( 6.691 0.766 0.000) 6.734 1.426 ( -10.583 8.455 0.000) 13.546 1.426 ( 10.583 8.455 0.000) 13.546 1.500 ( -1.890 -0.244 0.000) 1.906 1.500 ( 1.890 -0.244 0.000) 1.906 1.507 ( -5.309 -2.983 0.000) 6.090 1.507 ( 5.310 -2.983 0.000) 6.091 1.626 ( -5.489 4.639 0.000) 7.187 1.626 ( 5.489 4.639 0.000) 7.187 1.674 ( -3.642 -2.916 0.000) 4.665 1.674 ( 3.642 -2.916 0.000) 4.665 1.821 ( -2.295 -4.153 0.000) 4.745 1.821 ( 2.297 -4.153 0.000) 4.746 1.853 ( -5.973 -4.108 0.000) 7.249 1.853 ( 5.973 -4.108 0.000) 7.249 2.037 ( -2.596 1.672 0.000) 3.088 2.037 ( 2.597 1.673 0.000) 3.089 2.086 ( -5.368 2.544 0.000) 5.940 2.086 ( 5.368 2.544 0.000) 5.940 2.215 ( -1.997 -2.705 0.000) 3.363 2.215 ( 1.997 -2.705 0.000) 3.363 2.257 ( -6.414 -4.268 0.000) 7.704 2.257 ( 6.415 -4.269 0.000) 7.706 2.333 ( -2.408 1.349 0.000) 2.760 2.333 ( 2.408 1.349 0.000) 2.760 2.450 ( -2.899 4.054 0.000) 4.984 2.450 ( 2.899 4.054 0.000) 4.984 2.573 ( -3.300 -2.723 0.000) 4.278 2.573 ( 3.300 -2.723 0.000) 4.278 2.576 ( -2.918 2.444 0.000) 3.806 2.576 ( 2.918 2.444 0.000) 3.806 2.599 ( -3.480 -1.923 0.000) 3.976 2.599 ( 3.480 -1.923 0.000) 3.976 2.670 ( -2.225 -0.084 0.000) 2.227 2.670 ( 2.226 -0.084 0.000) 2.228 2.789 ( -1.534 2.260 0.000) 2.732 2.789 ( 1.535 2.260 0.000) 2.733 2.883 ( -4.587 -1.145 0.000) 4.728 2.883 ( 4.587 -1.145 0.000) 4.728 3.040 ( -5.756 -2.529 0.000) 6.288 3.040 ( 5.757 -2.530 0.000) 6.288 3.133 ( -0.784 -1.656 0.000) 1.832 3.133 ( 0.784 -1.656 0.000) 1.832 3.166 ( -1.484 0.314 0.000) 1.517 3.166 ( 1.484 0.314 0.000) 1.517 3.401 ( -4.716 -4.017 0.000) 6.195 3.401 ( 4.717 -4.017 0.000) 6.195 3.574 ( -2.562 3.017 0.000) 3.958 3.574 ( 2.562 3.017 0.000) 3.958 3.763 ( -3.758 0.750 0.000) 3.832 3.763 ( 3.758 0.750 0.000) 3.832 3.866 ( -1.728 -1.914 0.000) 2.578 3.866 ( 1.728 -1.914 0.000) 2.578 4.005 ( -4.486 -3.218 0.000) 5.521 4.005 ( 4.486 -3.219 0.000) 5.521 4.030 ( -1.765 -0.967 0.000) 2.013 4.030 ( 1.765 -0.967 0.000) 2.013 4.086 ( -1.712 1.266 0.000) 2.129 4.086 ( 1.712 1.266 0.000) 2.129 4.177 ( -3.822 2.183 0.000) 4.402 4.177 ( 3.822 2.183 0.000) 4.402 4.455 ( -1.632 -0.011 0.000) 1.632 4.455 ( 1.632 -0.011 0.000) 1.632 4.528 ( -1.365 -1.977 0.000) 2.402 4.528 ( 1.366 -1.976 0.000) 2.402 4.561 ( -1.461 -1.043 0.000) 1.795 4.561 ( 1.461 -1.043 0.000) 1.795 4.791 ( -2.681 3.779 0.000) 4.633 4.791 ( 2.682 3.779 0.000) 4.634 4.889 ( -1.699 -1.026 0.000) 1.985 4.890 ( 1.700 -1.026 0.000) 1.985 5.046 ( -1.891 -0.688 0.000) 2.013 5.046 ( 1.891 -0.688 0.000) 2.013 5.207 ( -1.827 0.611 0.000) 1.926 5.207 ( 1.828 0.612 0.000) 1.928 5.448 ( -0.816 1.339 0.000) 1.568 5.448 ( 0.816 1.339 0.000) 1.568 5.504 ( -2.117 -0.853 0.000) 2.282 5.504 ( 2.117 -0.853 0.000) 2.282 5.529 ( -1.406 -2.139 0.000) 2.560 5.529 ( 1.407 -2.139 0.000) 2.560 5.763 ( -2.030 5.107 0.000) 5.495 5.763 ( 2.031 5.107 0.000) 5.496 5.893 ( -2.478 1.314 0.000) 2.805 5.893 ( 2.478 1.314 0.000) 2.805 6.319 ( -4.377 0.053 0.000) 4.377 6.319 ( 4.378 0.052 0.000) 4.378 6.622 ( -1.522 -2.245 0.000) 2.713 6.622 ( 1.522 -2.245 0.000) 2.713 6.713 ( -1.758 2.015 0.000) 2.674 6.713 ( 1.758 2.015 0.000) 2.674 6.951 ( -3.254 -2.111 0.000) 3.878 6.951 ( 3.254 -2.111 0.000) 3.878 ======================= Grid point 14 (6/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 0.000 0.000) 0.000 0.761 ( 0.000 0.000 0.000) 0.000 0.818 ( -0.000 -0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.999 ( -0.000 -0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.001 0.001 0.000) 0.001 1.043 ( 0.002 0.002 0.000) 0.003 1.234 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.278 ( -0.002 -0.002 0.000) 0.002 1.278 ( 0.001 0.001 0.000) 0.001 1.309 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.004 0.004 0.000) 0.006 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.630 ( -0.000 -0.000 0.000) 0.000 1.630 ( 0.003 0.003 0.000) 0.004 1.650 ( -0.289 -0.289 0.000) 0.408 1.650 ( 0.051 0.051 0.000) 0.072 1.650 ( 0.005 0.005 0.000) 0.007 1.650 ( 0.232 0.232 0.000) 0.328 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.777 ( -0.000 -0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.001 0.001 0.000) 0.001 2.133 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.166 ( -0.000 -0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.001 0.001 0.000) 0.001 2.357 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.516 ( -0.000 -0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.535 ( -0.000 -0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.616 ( -0.001 -0.001 0.000) 0.001 2.616 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.001 0.001 0.000) 0.001 2.833 ( 0.001 0.001 0.000) 0.001 2.833 ( 0.006 0.006 0.000) 0.008 2.856 ( -0.004 -0.004 0.000) 0.006 2.856 ( 0.000 0.000 0.000) 0.001 2.999 ( -0.000 -0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.001 3.116 ( -0.000 -0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.796 ( -0.000 -0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.001 3.811 ( -0.000 -0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.199 ( -0.000 -0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.001 0.001 0.000) 0.001 4.503 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.001 0.001 0.000) 0.001 4.553 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.841 ( -0.002 -0.002 0.000) 0.003 4.841 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.001 0.001 0.000) 0.001 4.867 ( 0.004 0.004 0.000) 0.005 5.038 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.001 5.215 ( 0.001 0.001 0.000) 0.001 5.473 ( -0.000 -0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.485 ( -0.000 -0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.001 5.507 ( 0.001 0.001 0.000) 0.002 5.821 ( -0.001 -0.001 0.000) 0.001 5.821 ( 0.000 0.000 0.000) 0.001 5.912 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.003 0.003 0.000) 0.004 6.320 ( 0.000 0.000 0.000) 0.001 6.320 ( 0.000 0.000 0.000) 0.001 6.594 ( -0.000 -0.000 0.000) 0.000 6.594 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.922 ( -0.000 -0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (7/42) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.000 0.000 15.870) 15.870 0.320 ( 0.000 0.000 15.870) 15.870 0.717 ( 0.000 0.000 31.678) 31.678 0.744 ( 0.000 0.000 0.615) 0.615 0.838 ( 0.000 0.000 3.303) 3.303 0.838 ( 0.000 0.000 3.303) 3.303 0.913 ( -0.000 -0.000 0.754) 0.754 0.966 ( 0.000 0.000 5.824) 5.824 1.057 ( -0.000 0.000 5.589) 5.589 1.086 ( 0.000 0.000 -1.971) 1.971 1.099 ( 0.000 0.000 4.990) 4.990 1.099 ( -0.000 -0.000 4.990) 4.990 1.170 ( 0.000 -0.000 11.798) 11.798 1.327 ( 0.000 -0.000 0.053) 0.053 1.327 ( -0.000 -0.000 7.958) 7.958 1.357 ( 0.000 0.000 -2.354) 2.354 1.357 ( 0.000 0.000 -2.354) 2.354 1.391 ( 0.000 0.000 6.084) 6.084 1.481 ( -0.000 0.000 0.753) 0.753 1.481 ( 0.000 0.000 0.753) 0.753 1.555 ( -0.000 -0.000 -4.965) 4.965 1.555 ( 0.000 0.000 -4.965) 4.965 1.691 ( 0.000 0.000 5.850) 5.850 1.722 ( 0.000 0.000 -2.341) 2.341 1.778 ( 0.000 0.000 8.385) 8.385 1.778 ( 0.000 0.000 8.385) 8.385 1.926 ( -0.000 0.000 10.919) 10.919 1.926 ( 0.000 0.000 10.919) 10.919 1.964 ( 0.000 0.000 0.233) 0.233 2.073 ( 0.000 0.000 -1.314) 1.314 2.073 ( 0.000 -0.000 -1.314) 1.314 2.127 ( 0.000 0.000 4.024) 4.024 2.228 ( 0.000 0.000 5.394) 5.394 2.228 ( 0.000 0.000 5.394) 5.394 2.233 ( -0.000 0.000 3.817) 3.817 2.242 ( 0.000 0.000 5.282) 5.282 2.256 ( 0.000 0.000 1.493) 1.493 2.424 ( 0.000 0.000 5.823) 5.823 2.515 ( 0.000 0.000 9.843) 9.843 2.515 ( 0.000 0.000 9.843) 9.843 2.624 ( -0.000 -0.000 11.490) 11.490 2.637 ( 0.000 0.000 13.101) 13.101 2.637 ( 0.000 0.000 13.101) 13.101 2.663 ( 0.000 -0.000 5.432) 5.432 2.733 ( 0.000 0.000 14.662) 14.662 2.745 ( -0.000 -0.000 20.602) 20.602 2.763 ( 0.000 0.000 3.775) 3.775 2.763 ( 0.000 0.000 3.775) 3.775 2.814 ( -0.000 -0.000 5.384) 5.384 2.816 ( 0.000 0.000 -2.327) 2.327 2.828 ( 0.000 0.000 3.086) 3.086 2.855 ( -0.000 0.000 8.415) 8.415 2.855 ( -0.000 -0.000 8.415) 8.415 3.022 ( -0.000 0.000 -2.136) 2.136 3.108 ( 0.000 0.000 0.974) 0.974 3.202 ( -0.000 0.000 -1.270) 1.270 3.202 ( -0.000 -0.000 -1.270) 1.270 3.226 ( 0.000 0.000 6.532) 6.532 3.243 ( 0.000 0.000 2.927) 2.927 3.248 ( 0.000 0.000 1.945) 1.945 3.376 ( 0.000 0.000 4.460) 4.460 3.541 ( 0.000 0.000 -2.882) 2.882 3.541 ( -0.000 -0.000 -2.882) 2.882 3.544 ( 0.000 0.000 0.749) 0.749 3.707 ( 0.000 0.000 -2.693) 2.693 3.707 ( 0.000 0.000 -2.693) 2.693 3.799 ( 0.000 -0.000 -7.454) 7.454 3.799 ( 0.000 0.000 -7.454) 7.454 3.821 ( -0.000 -0.000 1.390) 1.390 3.918 ( -0.000 0.000 -2.369) 2.369 4.137 ( 0.000 0.000 -5.988) 5.988 4.145 ( 0.000 0.000 7.336) 7.336 4.145 ( 0.000 0.000 7.336) 7.336 4.161 ( 0.000 0.000 3.422) 3.422 4.161 ( -0.000 -0.000 3.422) 3.422 4.274 ( 0.000 -0.000 0.650) 0.650 4.378 ( 0.000 0.000 -1.462) 1.462 4.524 ( 0.000 0.000 1.636) 1.636 4.525 ( 0.000 0.000 6.361) 6.361 4.525 ( -0.000 -0.000 6.361) 6.361 4.632 ( 0.000 0.000 -6.110) 6.110 4.650 ( -0.000 0.000 -0.486) 0.486 4.695 ( -0.000 -0.000 0.776) 0.776 4.731 ( 0.000 0.000 0.685) 0.685 4.731 ( 0.000 0.000 0.685) 0.685 4.732 ( -0.000 0.000 -8.123) 8.123 5.136 ( 0.000 0.000 1.645) 1.645 5.195 ( 0.000 0.000 9.297) 9.297 5.221 ( 0.000 0.000 5.739) 5.739 5.290 ( 0.000 0.000 0.216) 0.216 5.429 ( -0.000 0.000 0.154) 0.154 5.429 ( -0.000 0.000 0.154) 0.154 5.523 ( 0.000 0.000 -0.457) 0.457 5.523 ( 0.000 0.000 -0.457) 0.457 5.538 ( 0.000 0.000 1.983) 1.983 5.580 ( 0.000 0.000 1.454) 1.454 5.696 ( 0.000 0.000 5.264) 5.264 5.696 ( -0.000 0.000 5.264) 5.264 5.731 ( -0.000 -0.000 0.679) 0.679 5.880 ( 0.000 0.000 4.403) 4.403 6.171 ( -0.000 0.000 -1.545) 1.545 6.484 ( 0.000 0.000 1.889) 1.889 6.632 ( 0.000 0.000 -0.153) 0.153 6.632 ( 0.000 0.000 -0.153) 0.153 6.715 ( 0.000 0.000 -0.376) 0.376 6.715 ( 0.000 0.000 -0.376) 0.376 6.866 ( -0.000 0.000 -2.450) 2.450 7.037 ( 0.000 0.000 -2.806) 2.806 ======================= Grid point 26 (8/42) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 8.281 0.000 11.881) 14.482 0.512 ( 11.898 0.000 11.035) 16.228 0.761 ( -6.577 0.000 4.723) 8.097 0.786 ( 3.034 0.000 0.236) 3.043 0.912 ( 7.089 0.000 12.173) 14.086 0.937 ( 8.316 0.000 1.036) 8.380 0.945 ( 11.176 0.000 9.219) 14.488 0.952 ( -7.702 0.000 8.307) 11.328 1.036 ( 5.930 0.000 3.145) 6.712 1.105 ( 1.507 0.000 7.159) 7.316 1.109 ( 1.704 0.000 4.615) 4.920 1.127 ( 4.072 0.000 -1.098) 4.217 1.226 ( 2.688 0.000 7.091) 7.583 1.275 ( -4.019 0.000 -0.112) 4.020 1.304 ( -1.747 0.000 6.784) 7.005 1.351 ( -1.989 0.000 -0.005) 1.989 1.364 ( -2.695 0.000 2.327) 3.561 1.406 ( 4.413 0.000 -0.900) 4.504 1.493 ( 1.020 0.000 -0.306) 1.065 1.520 ( 1.795 0.000 1.760) 2.514 1.538 ( -1.502 0.000 -4.079) 4.347 1.585 ( 3.759 0.000 -4.053) 5.528 1.658 ( -5.384 0.000 -1.687) 5.642 1.703 ( 1.140 0.000 7.485) 7.571 1.746 ( -3.843 0.000 8.948) 9.738 1.769 ( -1.323 0.000 7.708) 7.821 1.888 ( -3.804 0.000 10.527) 11.193 1.922 ( -2.653 0.000 5.171) 5.812 1.964 ( 1.137 0.000 0.028) 1.137 1.979 ( -3.412 0.000 4.952) 6.013 2.094 ( -2.987 0.000 3.543) 4.634 2.140 ( -5.088 0.000 6.858) 8.539 2.146 ( 5.709 0.000 -1.215) 5.837 2.219 ( 0.420 0.000 4.454) 4.474 2.244 ( 0.926 0.000 5.341) 5.420 2.339 ( 4.689 0.000 2.339) 5.240 2.355 ( 5.650 0.000 4.683) 7.338 2.381 ( -2.057 0.000 5.269) 5.657 2.516 ( -2.033 0.000 8.612) 8.849 2.543 ( 2.544 0.000 7.491) 7.911 2.599 ( 0.135 0.000 14.580) 14.580 2.601 ( -0.660 0.000 14.725) 14.740 2.667 ( 0.700 0.000 13.062) 13.081 2.681 ( -0.573 0.000 4.007) 4.047 2.692 ( -4.434 0.000 2.410) 5.046 2.718 ( -0.583 0.000 15.184) 15.195 2.742 ( 0.190 0.000 14.685) 14.686 2.781 ( -0.519 0.000 4.247) 4.279 2.803 ( -1.820 0.000 5.763) 6.043 2.836 ( 2.112 0.000 11.420) 11.614 2.837 ( 1.333 0.000 6.807) 6.937 2.858 ( -1.444 0.000 6.309) 6.472 2.883 ( 2.779 0.000 1.156) 3.010 3.001 ( -1.903 0.000 0.968) 2.135 3.077 ( -2.325 0.000 1.789) 2.934 3.104 ( -6.161 0.000 7.837) 9.969 3.148 ( -3.054 0.000 -1.255) 3.302 3.205 ( -4.272 0.000 1.918) 4.682 3.242 ( -1.070 0.000 6.098) 6.192 3.254 ( -0.391 0.000 4.094) 4.113 3.367 ( 3.276 0.000 2.306) 4.006 3.524 ( -0.330 0.000 0.246) 0.411 3.553 ( -0.413 0.000 -1.533) 1.588 3.556 ( -1.653 0.000 -0.581) 1.753 3.650 ( -2.004 0.000 -4.238) 4.688 3.716 ( 0.647 0.000 -4.320) 4.368 3.778 ( -1.592 0.000 -7.343) 7.514 3.783 ( 0.109 0.000 -5.900) 5.901 3.920 ( 6.363 0.000 -0.779) 6.410 3.943 ( 2.291 0.000 -2.757) 3.585 4.083 ( -3.884 0.000 -3.481) 5.215 4.133 ( -2.045 0.000 4.813) 5.229 4.158 ( -0.107 0.000 3.983) 3.985 4.163 ( 0.203 0.000 4.650) 4.654 4.172 ( 1.579 0.000 4.624) 4.886 4.256 ( -1.732 0.000 2.395) 2.955 4.398 ( 1.928 0.000 -0.853) 2.109 4.505 ( -2.282 0.000 2.775) 3.593 4.532 ( 0.953 0.000 2.512) 2.687 4.544 ( 1.619 0.000 3.684) 4.025 4.610 ( -1.962 0.000 -2.150) 2.911 4.624 ( -2.410 0.000 -0.459) 2.454 4.698 ( 0.878 0.000 0.679) 1.110 4.726 ( -0.286 0.000 -1.170) 1.204 4.742 ( 0.616 0.000 -6.157) 6.188 4.749 ( 0.882 0.000 -3.538) 3.647 5.158 ( 1.936 0.000 1.539) 2.473 5.194 ( -0.047 0.000 8.947) 8.947 5.210 ( -0.879 0.000 6.642) 6.700 5.251 ( -2.642 0.000 0.974) 2.816 5.438 ( 0.820 0.000 0.456) 0.938 5.453 ( 1.309 0.000 0.331) 1.351 5.501 ( -0.435 0.000 0.945) 1.040 5.526 ( -0.134 0.000 -0.802) 0.813 5.590 ( 0.906 0.000 2.373) 2.540 5.592 ( 2.191 0.000 1.039) 2.425 5.683 ( 0.038 0.000 1.622) 1.623 5.696 ( 0.022 0.000 3.739) 3.739 5.797 ( 5.142 0.000 2.114) 5.559 5.897 ( 1.071 0.000 3.499) 3.659 6.206 ( 3.634 0.000 -1.118) 3.802 6.427 ( -5.104 0.000 1.154) 5.232 6.641 ( 0.917 0.000 -0.229) 0.945 6.645 ( 0.828 0.000 0.455) 0.944 6.697 ( -1.598 0.000 -0.065) 1.599 6.702 ( -1.301 0.000 -0.602) 1.434 6.885 ( 2.113 0.000 -2.207) 3.055 7.010 ( -2.575 0.000 -2.650) 3.695 ======================= Grid point 27 (9/42) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -8.948 0.000 7.336) 11.571 0.596 ( 8.949 0.000 7.336) 11.571 0.729 ( -9.136 0.000 9.179) 12.951 0.729 ( 9.136 0.000 9.179) 12.951 0.894 ( -2.110 0.000 2.324) 3.139 0.894 ( 2.111 0.000 2.325) 3.140 1.071 ( -2.786 0.000 1.424) 3.129 1.071 ( 2.785 0.000 1.424) 3.128 1.146 ( -0.458 0.000 2.328) 2.372 1.146 ( 0.458 0.000 2.327) 2.371 1.182 ( -4.656 0.000 2.416) 5.246 1.182 ( 4.659 0.000 2.415) 5.247 1.258 ( -1.473 0.000 2.522) 2.921 1.258 ( 1.474 0.000 2.522) 2.921 1.299 ( -0.355 0.000 2.478) 2.503 1.299 ( 0.356 0.000 2.478) 2.503 1.389 ( -14.157 0.000 7.731) 16.130 1.389 ( 14.157 0.000 7.731) 16.131 1.516 ( -1.114 0.000 -1.207) 1.642 1.516 ( 1.109 0.000 -1.207) 1.639 1.529 ( -4.271 0.000 -1.114) 4.414 1.529 ( 4.277 0.000 -1.114) 4.419 1.671 ( -2.482 0.000 2.727) 3.687 1.671 ( 2.482 0.000 2.726) 3.687 1.741 ( -1.523 0.000 5.967) 6.159 1.741 ( 1.523 0.000 5.968) 6.159 1.836 ( -1.197 0.000 6.898) 7.001 1.836 ( 1.198 0.000 6.898) 7.001 1.993 ( -0.317 0.000 3.062) 3.078 1.993 ( 0.317 0.000 3.062) 3.078 2.056 ( -1.682 0.000 7.969) 8.145 2.056 ( 1.682 0.000 7.969) 8.145 2.222 ( -0.706 0.000 2.959) 3.042 2.222 ( 0.707 0.000 2.958) 3.042 2.293 ( -4.542 0.000 2.854) 5.364 2.293 ( 4.542 0.000 2.854) 5.364 2.422 ( -3.159 0.000 4.952) 5.874 2.422 ( 3.159 0.000 4.952) 5.874 2.528 ( -5.784 0.000 6.999) 9.080 2.528 ( 5.784 0.000 7.000) 9.080 2.603 ( -1.024 0.000 15.132) 15.167 2.603 ( 1.024 0.000 15.133) 15.167 2.650 ( -2.595 0.000 4.219) 4.953 2.650 ( 2.596 0.000 4.218) 4.953 2.697 ( -0.692 0.000 12.864) 12.883 2.697 ( 0.693 0.000 12.864) 12.883 2.762 ( -1.770 0.000 8.844) 9.019 2.762 ( 1.771 0.000 8.843) 9.019 2.799 ( -2.969 0.000 8.045) 8.575 2.799 ( 2.969 0.000 8.045) 8.575 2.853 ( -0.062 0.000 10.042) 10.042 2.853 ( 0.063 0.000 10.042) 10.042 2.944 ( -3.123 0.000 6.593) 7.295 2.944 ( 3.123 0.000 6.592) 7.294 3.046 ( -0.401 0.000 2.257) 2.292 3.046 ( 0.401 0.000 2.256) 2.292 3.135 ( -2.207 0.000 0.358) 2.236 3.135 ( 2.207 0.000 0.358) 2.235 3.237 ( -0.696 0.000 5.560) 5.603 3.237 ( 0.696 0.000 5.560) 5.603 3.462 ( -5.666 0.000 0.281) 5.673 3.462 ( 5.666 0.000 0.282) 5.673 3.532 ( -1.057 0.000 0.232) 1.082 3.532 ( 1.057 0.000 0.232) 1.082 3.686 ( -3.305 0.000 -5.173) 6.139 3.686 ( 3.305 0.000 -5.173) 6.139 3.776 ( -0.894 0.000 -6.860) 6.918 3.776 ( 0.894 0.000 -6.860) 6.918 4.003 ( -3.669 0.000 -3.319) 4.948 4.003 ( 3.669 0.000 -3.319) 4.948 4.049 ( -5.953 0.000 0.433) 5.968 4.049 ( 5.953 0.000 0.433) 5.968 4.161 ( -0.262 0.000 5.032) 5.039 4.161 ( 0.262 0.000 5.032) 5.039 4.213 ( -2.345 0.000 5.107) 5.619 4.213 ( 2.345 0.000 5.107) 5.619 4.448 ( -2.964 0.000 0.269) 2.976 4.448 ( 2.965 0.000 0.269) 2.977 4.563 ( -2.235 0.000 2.363) 3.252 4.563 ( 2.235 0.000 2.364) 3.253 4.581 ( -2.009 0.000 -0.232) 2.022 4.581 ( 2.009 0.000 -0.232) 2.023 4.717 ( -0.754 0.000 0.224) 0.786 4.717 ( 0.755 0.000 0.223) 0.788 4.753 ( -0.358 0.000 -6.592) 6.601 4.753 ( 0.358 0.000 -6.591) 6.600 5.194 ( -0.855 0.000 6.388) 6.445 5.194 ( 0.853 0.000 6.395) 6.452 5.204 ( -1.915 0.000 3.048) 3.599 5.204 ( 1.918 0.000 3.040) 3.594 5.455 ( -0.745 0.000 0.747) 1.055 5.455 ( 0.746 0.000 0.747) 1.055 5.512 ( -1.077 0.000 -0.207) 1.097 5.512 ( 1.077 0.000 -0.208) 1.097 5.605 ( -0.367 0.000 3.179) 3.200 5.605 ( 0.367 0.000 3.179) 3.200 5.694 ( -0.478 0.000 0.892) 1.012 5.694 ( 0.480 0.000 0.892) 1.013 5.886 ( -2.783 0.000 1.775) 3.301 5.886 ( 2.784 0.000 1.775) 3.301 6.308 ( -6.250 0.000 0.004) 6.250 6.308 ( 6.251 0.000 0.004) 6.251 6.660 ( -0.270 0.000 0.596) 0.654 6.660 ( 0.271 0.000 0.596) 0.655 6.673 ( -0.681 0.000 -0.507) 0.849 6.673 ( 0.681 0.000 -0.507) 0.849 6.945 ( -3.580 0.000 -2.314) 4.263 6.945 ( 3.581 0.000 -2.314) 4.263 ======================= Grid point 31 (10/42) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 8.169 8.169 9.351) 14.863 0.588 ( 9.851 9.851 7.969) 16.050 0.818 ( 2.122 2.122 0.603) 3.060 0.859 ( 1.929 1.929 2.758) 3.879 0.885 ( 1.277 1.277 2.141) 2.801 0.942 ( 0.247 0.247 -0.248) 0.428 0.980 ( -0.701 -0.701 6.124) 6.204 1.011 ( -1.324 -1.324 10.108) 10.280 1.052 ( 9.672 9.672 12.500) 18.530 1.080 ( 1.442 1.442 3.528) 4.074 1.129 ( 3.400 3.400 6.210) 7.854 1.167 ( 3.764 3.764 -1.908) 5.655 1.246 ( 0.629 0.629 4.266) 4.358 1.303 ( 0.264 0.264 7.334) 7.343 1.317 ( -3.613 -3.613 2.149) 5.543 1.321 ( -0.838 -0.838 0.333) 1.230 1.322 ( 1.924 1.924 -0.420) 2.753 1.429 ( 1.606 1.606 -0.228) 2.282 1.512 ( 1.136 1.136 1.263) 2.044 1.532 ( 0.459 0.459 -2.689) 2.766 1.551 ( 0.290 0.290 -2.523) 2.556 1.561 ( -0.443 -0.443 -1.273) 1.419 1.610 ( -4.213 -4.213 -0.906) 6.027 1.723 ( -0.651 -0.651 10.880) 10.919 1.744 ( 3.024 3.024 5.845) 7.243 1.796 ( 0.228 0.228 9.158) 9.164 1.838 ( -5.625 -5.625 -0.502) 7.971 1.904 ( -1.342 -1.342 9.647) 9.832 1.919 ( -0.163 -0.163 10.699) 10.701 2.029 ( -1.960 -1.960 1.135) 2.995 2.055 ( -2.814 -2.814 4.095) 5.710 2.084 ( -1.578 -1.578 1.171) 2.520 2.113 ( 0.102 0.102 2.790) 2.794 2.255 ( -0.158 -0.158 4.181) 4.187 2.269 ( 1.902 1.902 5.334) 5.973 2.342 ( -2.453 -2.453 5.340) 6.368 2.342 ( 2.641 2.641 3.790) 5.320 2.446 ( 5.797 5.797 4.384) 9.296 2.478 ( -2.831 -2.831 9.664) 10.460 2.575 ( 2.361 2.361 5.644) 6.557 2.595 ( 0.448 0.448 15.226) 15.239 2.610 ( 1.012 1.012 14.021) 14.094 2.673 ( 0.325 0.325 10.320) 10.331 2.682 ( -0.437 -0.437 4.582) 4.623 2.687 ( -1.438 -1.438 7.750) 8.012 2.722 ( -0.052 -0.052 12.325) 12.326 2.746 ( -0.900 -0.900 14.590) 14.645 2.765 ( -0.894 -0.894 6.201) 6.329 2.797 ( -0.497 -0.497 3.307) 3.381 2.809 ( -0.930 -0.930 9.435) 9.526 2.844 ( -0.790 -0.790 6.811) 6.902 2.847 ( 0.393 0.393 11.295) 11.309 2.909 ( 2.748 2.748 1.061) 4.029 2.997 ( -1.852 -1.852 8.388) 8.788 3.039 ( -3.380 -3.380 5.716) 7.451 3.065 ( -2.158 -2.158 2.436) 3.904 3.118 ( -2.185 -2.185 -1.119) 3.287 3.185 ( -3.256 -3.256 1.306) 4.786 3.217 ( -0.716 -0.716 5.956) 6.041 3.245 ( -0.962 -0.962 4.806) 4.995 3.358 ( 0.836 0.836 1.864) 2.207 3.499 ( -3.864 -3.864 0.371) 5.477 3.533 ( 0.769 0.769 -0.213) 1.109 3.583 ( 0.271 0.271 -2.488) 2.517 3.655 ( 1.374 1.374 -3.995) 4.442 3.752 ( 1.164 1.164 -4.711) 4.990 3.753 ( -0.996 -0.996 -5.207) 5.394 3.786 ( -0.028 -0.028 -7.324) 7.324 3.858 ( -0.996 -0.996 -1.929) 2.389 4.021 ( 3.913 3.913 -1.716) 5.793 4.023 ( -5.002 -5.002 -3.058) 7.707 4.126 ( -0.740 -0.740 3.611) 3.760 4.171 ( 0.698 0.698 2.826) 2.994 4.176 ( 0.653 0.653 3.869) 3.978 4.183 ( 1.052 1.052 7.119) 7.273 4.244 ( -1.256 -1.256 3.146) 3.613 4.412 ( 1.315 1.315 -1.241) 2.236 4.495 ( -1.850 -1.850 -1.238) 2.894 4.527 ( 0.145 0.145 6.015) 6.019 4.541 ( 0.531 0.531 2.144) 2.272 4.590 ( -1.586 -1.586 0.058) 2.244 4.606 ( -1.609 -1.609 1.312) 2.627 4.711 ( 1.030 1.030 -1.446) 2.053 4.733 ( -0.035 -0.035 -4.267) 4.267 4.746 ( 0.959 0.959 -5.724) 5.883 4.763 ( 0.786 0.786 -2.780) 2.994 5.172 ( 1.106 1.106 1.720) 2.325 5.189 ( -0.342 -0.342 8.171) 8.185 5.206 ( -0.144 -0.144 6.972) 6.975 5.241 ( -0.933 -0.933 1.719) 2.167 5.458 ( 0.969 0.969 1.192) 1.816 5.460 ( 1.178 1.178 -0.204) 1.678 5.498 ( -0.333 -0.333 1.149) 1.242 5.512 ( -0.484 -0.484 -0.544) 0.874 5.550 ( -0.820 -0.820 1.213) 1.678 5.600 ( -2.997 -2.997 3.009) 5.198 5.703 ( 4.951 4.951 0.711) 7.038 5.790 ( 1.535 1.535 1.332) 2.546 5.808 ( 4.391 4.391 2.707) 6.774 5.917 ( 1.268 1.268 2.893) 3.404 6.228 ( 2.334 2.334 -1.128) 3.488 6.392 ( -3.523 -3.523 0.618) 5.020 6.613 ( -0.775 -0.775 -0.129) 1.103 6.657 ( -2.341 -2.341 -0.438) 3.340 6.680 ( 1.693 1.693 0.465) 2.439 6.723 ( 0.443 0.443 0.017) 0.627 6.888 ( 0.720 0.720 -1.966) 2.214 6.984 ( -2.435 -2.435 -2.434) 4.217 ======================= Grid point 32 (11/42) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -7.333 9.632 5.419) 13.263 0.727 ( 7.333 9.632 5.419) 13.263 0.785 ( -7.377 5.180 7.060) 11.450 0.785 ( 7.377 5.180 7.060) 11.450 0.925 ( -0.985 3.176 1.534) 3.662 0.925 ( 0.987 3.176 1.534) 3.663 1.016 ( -5.066 -5.319 4.511) 8.620 1.016 ( 5.066 -5.319 4.512) 8.620 1.130 ( -6.507 -2.003 2.279) 7.180 1.130 ( 6.507 -2.003 2.279) 7.179 1.210 ( -4.673 2.214 1.067) 5.279 1.210 ( 4.674 2.214 1.066) 5.281 1.250 ( -0.925 0.051 1.785) 2.011 1.250 ( 0.926 0.052 1.785) 2.011 1.316 ( -2.140 1.750 2.813) 3.945 1.316 ( 2.141 1.750 2.813) 3.945 1.447 ( -8.973 4.267 3.473) 10.525 1.447 ( 8.973 4.268 3.474) 10.526 1.484 ( -4.838 -1.619 -0.604) 5.138 1.484 ( 4.839 -1.621 -0.605) 5.139 1.541 ( -1.596 0.181 -0.079) 1.608 1.541 ( 1.596 0.181 -0.078) 1.609 1.648 ( -7.153 -1.861 1.195) 7.488 1.648 ( 7.154 -1.861 1.195) 7.488 1.764 ( -2.164 2.601 8.629) 9.269 1.764 ( 2.164 2.601 8.629) 9.269 1.845 ( -2.874 -0.986 8.134) 8.683 1.845 ( 2.874 -0.986 8.134) 8.683 1.967 ( -3.289 -2.508 6.550) 7.746 1.967 ( 3.290 -2.508 6.550) 7.747 2.027 ( -1.921 -0.921 3.406) 4.017 2.027 ( 1.921 -0.921 3.406) 4.017 2.197 ( -4.845 -3.656 -0.211) 6.074 2.197 ( 4.846 -3.657 -0.211) 6.075 2.303 ( -1.554 2.472 6.961) 7.549 2.303 ( 1.554 2.472 6.961) 7.549 2.412 ( -3.504 -0.827 7.725) 8.523 2.412 ( 3.504 -0.827 7.725) 8.523 2.564 ( -4.770 2.412 6.198) 8.184 2.564 ( 4.770 2.412 6.199) 8.185 2.623 ( -0.749 1.338 10.679) 10.788 2.623 ( 0.749 1.338 10.678) 10.787 2.656 ( -1.236 0.888 6.423) 6.601 2.656 ( 1.236 0.888 6.423) 6.601 2.701 ( -1.626 0.246 12.371) 12.480 2.701 ( 1.627 0.246 12.371) 12.480 2.746 ( -0.502 -1.716 9.787) 9.949 2.746 ( 0.502 -1.717 9.787) 9.949 2.783 ( -1.047 -1.254 9.689) 9.826 2.783 ( 1.047 -1.254 9.689) 9.826 2.861 ( -0.055 1.323 10.019) 10.106 2.861 ( 0.056 1.323 10.018) 10.106 2.938 ( -1.367 -0.933 8.086) 8.253 2.938 ( 1.367 -0.933 8.085) 8.253 3.031 ( -2.639 -1.007 1.262) 3.094 3.031 ( 2.639 -1.008 1.262) 3.094 3.110 ( -2.393 -2.644 0.210) 3.572 3.110 ( 2.393 -2.644 0.209) 3.572 3.225 ( -0.956 -0.525 5.231) 5.344 3.225 ( 0.956 -0.525 5.231) 5.344 3.412 ( -4.189 -3.545 0.955) 5.570 3.412 ( 4.189 -3.545 0.955) 5.570 3.561 ( -1.840 1.797 -1.242) 2.856 3.561 ( 1.840 1.797 -1.241) 2.856 3.703 ( -2.912 1.727 -4.648) 5.750 3.703 ( 2.912 1.727 -4.648) 5.750 3.775 ( -0.693 0.220 -6.203) 6.245 3.775 ( 0.693 0.220 -6.203) 6.246 3.915 ( -5.314 -5.770 -2.331) 8.183 3.915 ( 5.314 -5.770 -2.331) 8.183 4.090 ( -2.922 1.620 0.116) 3.343 4.090 ( 2.922 1.620 0.116) 3.343 4.179 ( -0.257 1.326 3.569) 3.816 4.179 ( 0.257 1.326 3.569) 3.817 4.212 ( -1.704 -0.106 6.078) 6.313 4.212 ( 1.704 -0.107 6.077) 6.313 4.448 ( -2.305 -0.051 -1.802) 2.926 4.448 ( 2.305 -0.051 -1.802) 2.926 4.544 ( -0.969 -1.269 3.837) 4.156 4.544 ( 0.970 -1.269 3.837) 4.156 4.576 ( -0.973 -0.438 1.611) 1.932 4.576 ( 0.973 -0.438 1.611) 1.932 4.726 ( -0.543 0.559 -4.232) 4.303 4.726 ( 0.544 0.559 -4.233) 4.305 4.765 ( -0.609 0.995 -3.997) 4.164 4.765 ( 0.610 0.995 -3.996) 4.163 5.184 ( -0.200 -0.519 5.989) 6.014 5.184 ( 0.200 -0.520 5.990) 6.016 5.218 ( -1.225 0.822 3.497) 3.795 5.218 ( 1.227 0.823 3.495) 3.794 5.471 ( -0.552 1.345 0.769) 1.645 5.471 ( 0.553 1.346 0.769) 1.645 5.504 ( -0.883 -0.685 -0.230) 1.141 5.504 ( 0.883 -0.685 -0.230) 1.141 5.553 ( -1.471 -2.757 2.368) 3.920 5.553 ( 1.471 -2.757 2.367) 3.920 5.774 ( -2.079 4.871 1.136) 5.417 5.774 ( 2.080 4.872 1.136) 5.418 5.905 ( -3.152 1.775 1.833) 4.055 5.905 ( 3.152 1.774 1.833) 4.055 6.302 ( -4.867 -0.651 -0.498) 4.935 6.302 ( 4.867 -0.651 -0.498) 4.936 6.618 ( -1.279 -2.220 -0.159) 2.567 6.618 ( 1.279 -2.220 -0.159) 2.567 6.711 ( -1.371 2.026 0.356) 2.472 6.711 ( 1.371 2.026 0.356) 2.472 6.926 ( -2.941 -1.624 -2.012) 3.916 6.926 ( 2.941 -1.623 -2.012) 3.916 ======================= Grid point 39 (12/42) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 0.000 1.699) 1.699 0.855 ( 0.000 0.000 1.700) 1.700 0.878 ( -0.002 -0.002 4.433) 4.433 0.878 ( 0.000 0.000 4.433) 4.433 0.895 ( -0.000 -0.000 8.969) 8.969 0.895 ( 0.002 0.002 8.969) 8.969 1.021 ( -0.000 -0.000 2.214) 2.214 1.021 ( 0.000 0.000 2.214) 2.214 1.056 ( 0.000 0.000 2.046) 2.046 1.056 ( 0.002 0.002 2.046) 2.046 1.211 ( -0.000 -0.000 -0.714) 0.714 1.212 ( 0.000 0.000 -0.714) 0.714 1.296 ( -0.001 -0.001 1.029) 1.029 1.296 ( 0.001 0.001 1.028) 1.028 1.344 ( -0.000 -0.000 4.282) 4.282 1.344 ( -0.000 -0.000 4.282) 4.282 1.429 ( 0.000 0.000 -0.785) 0.785 1.430 ( 0.004 0.004 -0.786) 0.786 1.524 ( -0.000 -0.000 1.597) 1.597 1.524 ( 0.000 0.000 1.597) 1.597 1.542 ( 0.000 0.000 -6.107) 6.107 1.542 ( 0.001 0.001 -6.107) 6.107 1.636 ( -0.000 -0.000 3.965) 3.965 1.636 ( 0.000 0.000 3.966) 3.966 1.796 ( 0.000 0.000 12.659) 12.659 1.796 ( 0.000 0.000 12.659) 12.659 1.815 ( -0.000 -0.000 7.984) 7.984 1.815 ( -0.000 -0.000 7.984) 7.984 1.919 ( 0.000 0.000 10.488) 10.488 1.919 ( 0.000 0.000 10.488) 10.488 2.044 ( -0.000 -0.000 -0.134) 0.134 2.044 ( 0.001 0.001 -0.134) 0.134 2.139 ( 0.000 0.000 -0.670) 0.670 2.139 ( 0.000 0.000 -0.670) 0.670 2.341 ( 0.000 0.000 9.005) 9.005 2.341 ( 0.000 0.000 9.005) 9.005 2.396 ( -0.000 -0.000 8.545) 8.545 2.396 ( 0.000 0.000 8.545) 8.545 2.604 ( -0.001 -0.001 4.817) 4.817 2.604 ( 0.000 0.000 4.817) 4.817 2.625 ( 0.001 0.001 10.119) 10.119 2.625 ( 0.000 0.000 10.120) 10.120 2.684 ( -0.000 -0.000 3.510) 3.510 2.684 ( 0.000 0.000 3.511) 3.511 2.698 ( -0.000 -0.000 9.168) 9.168 2.698 ( 0.001 0.001 9.168) 9.168 2.714 ( 0.000 0.000 11.676) 11.676 2.714 ( 0.001 0.001 11.676) 11.676 2.766 ( 0.000 0.000 17.269) 17.269 2.766 ( 0.001 0.001 17.268) 17.268 2.901 ( -0.000 -0.000 8.218) 8.218 2.901 ( 0.003 0.003 8.217) 8.217 2.913 ( -0.002 -0.002 10.180) 10.180 2.913 ( 0.000 0.000 10.179) 10.179 3.016 ( -0.000 -0.000 2.155) 2.155 3.016 ( 0.001 0.001 2.156) 2.156 3.069 ( 0.000 0.000 -2.335) 2.335 3.069 ( -0.000 -0.000 -2.335) 2.335 3.222 ( 0.000 0.000 5.078) 5.078 3.222 ( 0.000 0.000 5.078) 5.078 3.371 ( 0.000 0.000 1.300) 1.300 3.371 ( 0.000 0.000 1.300) 1.300 3.580 ( 0.000 0.000 -2.884) 2.884 3.580 ( 0.000 0.000 -2.884) 2.884 3.731 ( -0.000 -0.000 -5.392) 5.392 3.731 ( 0.000 0.000 -5.392) 5.392 3.811 ( -0.005 -0.005 -6.546) 6.546 3.811 ( 0.010 0.010 -6.545) 6.545 3.811 ( -0.004 -0.004 0.382) 0.382 3.811 ( -0.001 -0.001 0.382) 0.382 4.107 ( 0.000 0.000 0.599) 0.599 4.107 ( 0.000 0.000 0.599) 0.599 4.193 ( -0.000 -0.000 -0.412) 0.412 4.193 ( -0.000 -0.000 -0.412) 0.412 4.211 ( 0.000 0.000 9.883) 9.883 4.211 ( 0.000 0.000 9.883) 9.883 4.447 ( 0.000 0.000 -4.418) 4.418 4.447 ( 0.001 0.001 -4.418) 4.418 4.530 ( 0.000 0.000 6.641) 6.641 4.530 ( 0.000 0.000 6.641) 6.641 4.571 ( 0.000 0.000 1.699) 1.699 4.571 ( 0.000 0.000 1.699) 1.699 4.732 ( -0.000 -0.000 -6.230) 6.230 4.732 ( 0.001 0.001 -6.230) 6.230 4.777 ( 0.000 0.000 -2.976) 2.976 4.777 ( 0.001 0.001 -2.976) 2.976 5.178 ( 0.000 0.000 6.238) 6.238 5.178 ( 0.000 0.000 6.239) 6.239 5.228 ( 0.000 0.000 3.321) 3.321 5.228 ( 0.001 0.001 3.323) 3.323 5.492 ( 0.000 0.000 0.675) 0.675 5.492 ( 0.000 0.000 0.676) 0.676 5.497 ( 0.000 0.000 -0.843) 0.843 5.497 ( 0.001 0.001 -0.843) 0.843 5.519 ( -0.000 -0.000 2.857) 2.857 5.519 ( -0.000 -0.000 2.857) 2.857 5.826 ( -0.000 -0.000 0.712) 0.712 5.826 ( 0.000 0.000 0.712) 0.712 5.933 ( 0.000 0.000 2.121) 2.121 5.933 ( 0.002 0.002 2.121) 2.121 6.292 ( 0.000 0.000 -1.170) 1.170 6.292 ( 0.000 0.000 -1.170) 1.170 6.593 ( -0.000 -0.000 -0.075) 0.075 6.593 ( 0.000 0.000 -0.075) 0.075 6.736 ( 0.000 0.000 0.404) 0.404 6.736 ( 0.000 0.000 0.405) 0.405 6.904 ( -0.000 -0.000 -1.685) 1.685 6.904 ( 0.000 0.000 -1.685) 1.685 ======================= Grid point 50 (13/42) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -0.000 0.000 14.108) 14.108 0.623 ( 0.000 0.000 14.108) 14.108 0.812 ( -0.000 -0.000 5.401) 5.401 0.929 ( 0.000 0.000 0.705) 0.705 0.935 ( -0.000 -0.000 5.890) 5.890 0.935 ( -0.000 -0.000 5.890) 5.890 1.068 ( 0.000 -0.000 0.644) 0.644 1.072 ( -0.000 -0.000 8.029) 8.029 1.177 ( 0.000 0.000 5.702) 5.702 1.202 ( 0.000 -0.000 4.799) 4.799 1.202 ( 0.000 0.000 4.799) 4.799 1.227 ( -0.000 0.000 13.134) 13.134 1.310 ( 0.000 0.000 -2.025) 2.025 1.310 ( 0.000 0.000 -2.025) 2.025 1.356 ( 0.000 0.000 2.718) 2.718 1.360 ( -0.000 -0.000 7.024) 7.024 1.474 ( 0.000 -0.000 -2.456) 2.456 1.474 ( -0.000 -0.000 -2.456) 2.456 1.478 ( -0.000 -0.000 -0.838) 0.838 1.478 ( 0.000 -0.000 -0.838) 0.838 1.552 ( 0.000 0.000 7.952) 7.952 1.560 ( 0.000 0.000 14.786) 14.786 1.671 ( -0.000 -0.000 -0.964) 0.964 1.787 ( 0.000 0.000 3.026) 3.026 1.974 ( 0.000 0.000 5.452) 5.452 1.974 ( -0.000 -0.000 5.452) 5.452 1.996 ( 0.000 0.000 2.973) 2.973 2.034 ( -0.000 0.000 2.510) 2.510 2.034 ( 0.000 -0.000 2.510) 2.510 2.130 ( 0.000 0.000 6.350) 6.350 2.130 ( 0.000 0.000 6.350) 6.350 2.215 ( 0.000 0.000 3.558) 3.558 2.261 ( -0.000 -0.000 -1.094) 1.094 2.290 ( -0.000 0.000 1.619) 1.619 2.307 ( 0.000 0.000 3.875) 3.875 2.307 ( 0.000 0.000 3.875) 3.875 2.398 ( 0.000 0.000 8.249) 8.249 2.499 ( 0.000 -0.000 2.738) 2.738 2.692 ( -0.000 -0.000 6.138) 6.138 2.692 ( 0.000 0.000 6.138) 6.138 2.696 ( 0.000 0.000 -0.816) 0.816 2.699 ( 0.000 -0.000 -4.400) 4.400 2.752 ( -0.000 -0.000 2.760) 2.760 2.791 ( 0.000 -0.000 3.084) 3.084 2.791 ( 0.000 0.000 3.084) 3.084 2.886 ( 0.000 0.000 -1.786) 1.786 2.933 ( -0.000 -0.000 -0.910) 0.910 2.950 ( -0.000 0.000 11.699) 11.699 2.950 ( 0.000 0.000 11.699) 11.699 2.972 ( -0.000 -0.000 -0.414) 0.414 2.981 ( 0.000 0.000 5.763) 5.763 3.018 ( -0.000 0.000 5.864) 5.864 3.018 ( -0.000 -0.000 5.864) 5.864 3.081 ( 0.000 0.000 13.870) 13.870 3.192 ( -0.000 -0.000 0.101) 0.101 3.192 ( -0.000 -0.000 0.101) 0.101 3.200 ( 0.000 0.000 9.337) 9.337 3.300 ( -0.000 -0.000 3.513) 3.513 3.363 ( 0.000 0.000 2.904) 2.904 3.420 ( 0.000 0.000 11.418) 11.418 3.482 ( 0.000 0.000 -2.315) 2.315 3.482 ( 0.000 0.000 -2.315) 2.315 3.528 ( 0.000 0.000 11.408) 11.408 3.577 ( 0.000 0.000 2.341) 2.341 3.667 ( -0.000 -0.000 -3.358) 3.358 3.667 ( 0.000 0.000 -3.358) 3.358 3.714 ( 0.000 0.000 1.514) 1.514 3.714 ( 0.000 0.000 1.514) 1.514 3.866 ( 0.000 -0.000 -2.104) 2.104 3.908 ( 0.000 0.000 8.284) 8.284 4.041 ( -0.000 0.000 -2.413) 2.413 4.211 ( 0.000 0.000 2.513) 2.513 4.211 ( 0.000 0.000 2.513) 2.513 4.283 ( 0.000 -0.000 -0.110) 0.110 4.291 ( 0.000 0.000 7.126) 7.126 4.291 ( 0.000 0.000 7.126) 7.126 4.353 ( -0.000 -0.000 -0.580) 0.580 4.540 ( 0.000 0.000 -1.944) 1.944 4.577 ( 0.000 0.000 3.606) 3.606 4.657 ( -0.000 -0.000 0.439) 0.439 4.658 ( -0.000 -0.000 1.913) 1.913 4.674 ( -0.000 0.000 7.516) 7.516 4.674 ( 0.000 0.000 7.516) 7.516 4.728 ( 0.000 0.000 2.575) 2.575 4.788 ( -0.000 -0.000 4.980) 4.980 4.788 ( 0.000 0.000 4.980) 4.980 5.212 ( 0.000 0.000 5.895) 5.895 5.321 ( 0.000 0.000 3.588) 3.588 5.330 ( 0.000 0.000 4.538) 4.538 5.332 ( 0.000 0.000 4.413) 4.413 5.434 ( 0.000 0.000 0.793) 0.793 5.434 ( -0.000 0.000 0.793) 0.793 5.518 ( -0.000 0.000 0.196) 0.196 5.518 ( 0.000 0.000 0.196) 0.196 5.587 ( 0.000 0.000 2.769) 2.769 5.620 ( 0.000 0.000 2.496) 2.496 5.761 ( 0.000 0.000 2.424) 2.424 5.825 ( -0.000 0.000 6.825) 6.825 5.825 ( 0.000 0.000 6.825) 6.825 5.989 ( 0.000 0.000 5.956) 5.956 6.145 ( 0.000 0.000 -0.824) 0.824 6.541 ( -0.000 -0.000 3.671) 3.671 6.631 ( 0.000 0.000 0.138) 0.138 6.631 ( 0.000 0.000 0.138) 0.138 6.725 ( 0.000 0.000 1.407) 1.407 6.725 ( -0.000 -0.000 1.407) 1.407 6.796 ( 0.000 0.000 -4.432) 4.432 6.978 ( 0.000 -0.000 -2.934) 2.934 ======================= Grid point 51 (14/42) ======================= q-point: ( 0.25 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 4.362 0.000 12.585) 13.320 0.717 ( 7.753 0.000 10.008) 12.660 0.840 ( 2.296 0.000 4.488) 5.041 0.884 ( -4.038 0.000 6.892) 7.987 0.948 ( 0.667 0.000 1.318) 1.477 0.988 ( 4.812 0.000 3.663) 6.048 1.090 ( -6.297 0.000 5.328) 8.249 1.092 ( 1.806 0.000 1.070) 2.099 1.123 ( 4.404 0.000 3.861) 5.857 1.218 ( -0.406 0.000 4.261) 4.280 1.226 ( -0.107 0.000 3.470) 3.472 1.241 ( 2.485 0.000 6.263) 6.738 1.283 ( -1.512 0.000 2.069) 2.563 1.352 ( 3.590 0.000 1.537) 3.905 1.357 ( -0.583 0.000 4.514) 4.552 1.400 ( 1.567 0.000 1.851) 2.425 1.419 ( -1.933 0.000 1.234) 2.293 1.461 ( -1.286 0.000 0.445) 1.361 1.468 ( -0.461 0.000 -1.648) 1.712 1.492 ( 3.044 0.000 2.948) 4.238 1.592 ( -0.580 0.000 1.100) 1.244 1.596 ( 2.075 0.000 4.410) 4.874 1.645 ( 0.986 0.000 9.945) 9.993 1.810 ( 2.028 0.000 3.270) 3.848 1.922 ( -3.729 0.000 2.328) 4.396 1.924 ( -6.220 0.000 3.624) 7.199 1.996 ( 1.723 0.000 6.278) 6.510 2.008 ( -0.805 0.000 7.678) 7.720 2.083 ( -1.076 0.000 6.470) 6.559 2.125 ( -0.917 0.000 5.824) 5.895 2.146 ( 4.582 0.000 1.697) 4.886 2.183 ( -2.021 0.000 4.758) 5.169 2.223 ( -2.169 0.000 1.753) 2.788 2.285 ( -0.783 0.000 2.874) 2.979 2.303 ( 1.104 0.000 1.114) 1.569 2.384 ( 5.766 0.000 2.420) 6.253 2.435 ( -4.820 0.000 2.245) 5.317 2.487 ( 5.186 0.000 5.666) 7.681 2.632 ( -4.042 0.000 3.428) 5.300 2.687 ( -0.829 0.000 4.981) 5.049 2.706 ( 0.424 0.000 -1.985) 2.030 2.709 ( 0.764 0.000 0.626) 0.988 2.770 ( -1.092 0.000 2.857) 3.059 2.789 ( 2.269 0.000 5.337) 5.800 2.826 ( 2.060 0.000 2.809) 3.484 2.878 ( -0.285 0.000 0.413) 0.502 2.910 ( -2.054 0.000 3.306) 3.893 2.927 ( -1.485 0.000 3.843) 4.120 2.957 ( -1.553 0.000 4.788) 5.034 2.965 ( 0.719 0.000 7.749) 7.782 2.990 ( 0.740 0.000 7.574) 7.610 3.014 ( -0.416 0.000 4.956) 4.974 3.039 ( 1.972 0.000 4.805) 5.193 3.078 ( -0.216 0.000 11.810) 11.812 3.164 ( -1.699 0.000 2.639) 3.139 3.177 ( -0.989 0.000 1.881) 2.125 3.197 ( -0.265 0.000 9.708) 9.712 3.260 ( -3.508 0.000 4.238) 5.501 3.397 ( 2.903 0.000 1.473) 3.255 3.413 ( -0.201 0.000 7.741) 7.743 3.477 ( -1.202 0.000 8.339) 8.425 3.514 ( 1.979 0.000 -0.556) 2.056 3.526 ( 0.615 0.000 1.739) 1.844 3.562 ( -1.158 0.000 1.392) 1.811 3.643 ( -4.015 0.000 4.269) 5.860 3.658 ( -1.058 0.000 -1.581) 1.902 3.679 ( -0.069 0.000 -2.812) 2.812 3.695 ( -1.285 0.000 0.502) 1.379 3.893 ( 2.377 0.000 -1.465) 2.792 3.972 ( 5.312 0.000 6.074) 8.069 4.012 ( -2.639 0.000 -1.712) 3.146 4.208 ( -4.121 0.000 3.187) 5.210 4.217 ( -0.510 0.000 2.728) 2.775 4.240 ( 2.328 0.000 2.922) 3.735 4.259 ( -1.585 0.000 3.961) 4.266 4.316 ( 0.224 0.000 3.039) 3.048 4.403 ( 3.536 0.000 1.854) 3.993 4.552 ( 0.516 0.000 -0.854) 0.998 4.587 ( -4.194 0.000 4.362) 6.051 4.589 ( 1.174 0.000 3.819) 3.995 4.636 ( -1.369 0.000 2.635) 2.969 4.674 ( -1.535 0.000 4.215) 4.485 4.698 ( 1.705 0.000 5.066) 5.345 4.741 ( 1.145 0.000 3.692) 3.865 4.772 ( -1.407 0.000 4.900) 5.097 4.782 ( -0.583 0.000 4.666) 4.702 5.230 ( 1.715 0.000 5.703) 5.955 5.309 ( -1.783 0.000 5.108) 5.410 5.322 ( 0.042 0.000 3.972) 3.973 5.327 ( -0.263 0.000 4.597) 4.605 5.447 ( 1.063 0.000 0.772) 1.314 5.457 ( 1.397 0.000 0.472) 1.475 5.509 ( -0.630 0.000 0.340) 0.716 5.515 ( -0.370 0.000 -0.099) 0.383 5.627 ( 3.433 0.000 2.264) 4.113 5.640 ( 1.772 0.000 2.696) 3.226 5.731 ( -1.839 0.000 2.871) 3.410 5.791 ( -2.984 0.000 4.984) 5.809 5.880 ( 4.066 0.000 5.463) 6.810 5.988 ( -0.528 0.000 5.187) 5.214 6.199 ( 5.148 0.000 0.534) 5.176 6.464 ( -6.151 0.000 2.359) 6.588 6.638 ( 0.729 0.000 -0.013) 0.730 6.664 ( 1.864 0.000 1.588) 2.449 6.698 ( -2.019 0.000 0.037) 2.020 6.714 ( -0.983 0.000 1.747) 2.005 6.831 ( 2.929 0.000 -2.910) 4.128 6.955 ( -2.237 0.000 -2.725) 3.526 ======================= Grid point 52 (15/42) ======================= q-point: (-0.50 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -5.200 0.000 9.361) 10.708 0.773 ( 5.200 0.000 9.361) 10.708 0.860 ( -2.266 0.000 5.284) 5.749 0.860 ( 2.266 0.000 5.284) 5.749 0.970 ( -3.743 0.000 4.138) 5.580 0.970 ( 3.744 0.000 4.138) 5.581 1.085 ( -3.596 0.000 0.864) 3.698 1.085 ( 3.595 0.000 0.864) 3.698 1.200 ( -1.294 0.000 1.746) 2.174 1.200 ( 1.295 0.000 1.746) 2.174 1.229 ( -4.552 0.000 1.558) 4.812 1.229 ( 4.553 0.000 1.559) 4.812 1.305 ( -3.335 0.000 4.051) 5.247 1.305 ( 3.336 0.000 4.051) 5.248 1.393 ( -0.362 0.000 4.808) 4.822 1.393 ( 0.362 0.000 4.808) 4.822 1.449 ( -0.467 0.000 -0.860) 0.979 1.450 ( 0.467 0.000 -0.860) 0.979 1.497 ( -4.591 0.000 -0.604) 4.631 1.497 ( 4.592 0.000 -0.604) 4.631 1.587 ( -3.137 0.000 2.167) 3.813 1.587 ( 3.138 0.000 2.167) 3.814 1.765 ( -8.567 0.000 10.530) 13.575 1.765 ( 8.567 0.000 10.530) 13.574 1.858 ( -2.808 0.000 3.352) 4.372 1.858 ( 2.808 0.000 3.352) 4.373 2.011 ( -0.653 0.000 7.361) 7.390 2.011 ( 0.653 0.000 7.361) 7.390 2.081 ( -2.320 0.000 6.100) 6.527 2.081 ( 2.320 0.000 6.100) 6.526 2.183 ( -1.451 0.000 3.977) 4.233 2.183 ( 1.451 0.000 3.977) 4.233 2.251 ( -3.951 0.000 1.344) 4.173 2.251 ( 3.951 0.000 1.344) 4.174 2.336 ( -3.190 0.000 0.571) 3.241 2.336 ( 3.190 0.000 0.571) 3.241 2.502 ( -5.281 0.000 2.966) 6.057 2.502 ( 5.281 0.000 2.966) 6.057 2.626 ( -4.435 0.000 3.966) 5.950 2.626 ( 4.435 0.000 3.966) 5.950 2.714 ( -0.258 0.000 2.378) 2.392 2.714 ( 0.258 0.000 2.379) 2.393 2.799 ( -3.314 0.000 1.743) 3.744 2.799 ( 3.314 0.000 1.743) 3.744 2.842 ( -2.998 0.000 2.292) 3.774 2.842 ( 2.998 0.000 2.292) 3.774 2.905 ( -1.435 0.000 6.247) 6.410 2.905 ( 1.435 0.000 6.247) 6.409 2.956 ( -1.490 0.000 6.017) 6.199 2.956 ( 1.490 0.000 6.017) 6.199 3.006 ( -0.545 0.000 3.248) 3.294 3.006 ( 0.545 0.000 3.249) 3.294 3.070 ( -0.821 0.000 8.438) 8.478 3.070 ( 0.821 0.000 8.438) 8.478 3.159 ( -0.979 0.000 2.849) 3.013 3.159 ( 0.979 0.000 2.849) 3.013 3.201 ( -1.351 0.000 8.817) 8.919 3.201 ( 1.351 0.000 8.816) 8.919 3.423 ( -0.934 0.000 5.873) 5.947 3.423 ( 0.934 0.000 5.873) 5.947 3.492 ( -3.550 0.000 3.823) 5.217 3.492 ( 3.551 0.000 3.823) 5.218 3.541 ( -0.690 0.000 0.467) 0.833 3.541 ( 0.690 0.000 0.467) 0.833 3.625 ( -1.849 0.000 2.039) 2.753 3.625 ( 1.849 0.000 2.039) 2.753 3.681 ( -0.183 0.000 -1.713) 1.723 3.681 ( 0.183 0.000 -1.713) 1.723 3.949 ( -3.194 0.000 -1.167) 3.400 3.949 ( 3.194 0.000 -1.167) 3.400 4.093 ( -6.424 0.000 4.357) 7.762 4.093 ( 6.425 0.000 4.357) 7.762 4.229 ( -0.963 0.000 2.467) 2.648 4.229 ( 0.963 0.000 2.467) 2.648 4.295 ( -2.237 0.000 3.107) 3.829 4.295 ( 2.237 0.000 3.107) 3.828 4.480 ( -4.423 0.000 2.704) 5.184 4.480 ( 4.424 0.000 2.704) 5.185 4.593 ( -1.509 0.000 1.931) 2.451 4.593 ( 1.509 0.000 1.931) 2.451 4.635 ( -1.896 0.000 4.231) 4.636 4.635 ( 1.897 0.000 4.231) 4.637 4.735 ( -1.872 0.000 4.613) 4.978 4.735 ( 1.872 0.000 4.613) 4.979 4.766 ( -0.938 0.000 4.231) 4.334 4.766 ( 0.939 0.000 4.231) 4.333 5.270 ( -2.086 0.000 5.501) 5.883 5.270 ( 2.087 0.000 5.500) 5.883 5.323 ( -0.096 0.000 4.489) 4.490 5.323 ( 0.096 0.000 4.489) 4.490 5.466 ( -0.571 0.000 0.732) 0.928 5.466 ( 0.571 0.000 0.732) 0.929 5.505 ( -0.387 0.000 -0.176) 0.425 5.506 ( 0.387 0.000 -0.176) 0.425 5.673 ( -0.733 0.000 3.377) 3.455 5.673 ( 0.733 0.000 3.377) 3.455 5.725 ( -2.806 0.000 2.155) 3.539 5.725 ( 2.808 0.000 2.156) 3.540 5.954 ( -2.981 0.000 4.596) 5.478 5.954 ( 2.982 0.000 4.596) 5.479 6.327 ( -7.245 0.000 1.743) 7.452 6.327 ( 7.246 0.000 1.743) 7.452 6.661 ( -1.611 0.000 -0.273) 1.634 6.661 ( 1.611 0.000 -0.273) 1.634 6.692 ( -1.149 0.000 2.114) 2.407 6.692 ( 1.150 0.000 2.114) 2.407 6.897 ( -3.428 0.000 -2.426) 4.200 6.897 ( 3.429 0.000 -2.426) 4.200 ======================= Grid point 56 (16/42) ======================= q-point: ( 0.25 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 5.417 5.417 8.172) 11.202 0.776 ( 6.238 6.238 9.790) 13.178 0.860 ( 1.764 1.764 3.664) 4.433 0.944 ( 1.457 1.457 4.365) 4.827 0.954 ( 0.604 0.604 4.517) 4.597 0.955 ( 0.407 0.407 1.935) 2.018 1.081 ( -1.143 -1.143 3.611) 3.956 1.127 ( 2.263 2.263 0.904) 3.325 1.148 ( -0.270 -0.270 3.042) 3.066 1.198 ( -0.809 -0.809 3.516) 3.698 1.199 ( 0.889 0.889 5.778) 5.913 1.269 ( -2.037 -2.037 -1.036) 3.062 1.284 ( 2.023 2.023 5.864) 6.524 1.335 ( 1.267 1.267 1.886) 2.601 1.362 ( -4.062 -4.062 2.040) 6.095 1.380 ( 0.480 0.480 4.367) 4.419 1.418 ( 1.051 1.051 0.003) 1.487 1.452 ( -0.600 -0.600 -2.938) 3.058 1.493 ( 2.717 2.717 4.272) 5.746 1.519 ( 0.838 0.838 0.173) 1.197 1.566 ( -1.940 -1.940 0.262) 2.756 1.582 ( -1.575 -1.575 2.131) 3.083 1.678 ( 3.524 3.524 13.441) 14.335 1.846 ( 2.985 2.985 3.329) 5.376 1.860 ( -2.779 -2.779 2.134) 4.472 1.945 ( -1.066 -1.066 9.877) 9.991 2.008 ( 0.911 0.911 6.575) 6.700 2.041 ( 0.026 0.026 1.960) 1.960 2.081 ( 0.480 0.480 4.281) 4.334 2.086 ( -1.307 -1.307 7.499) 7.723 2.124 ( -0.552 -0.552 4.957) 5.018 2.160 ( -2.051 -2.051 5.774) 6.461 2.192 ( -1.621 -1.621 2.616) 3.478 2.297 ( -2.422 -2.422 2.017) 3.975 2.324 ( 1.558 1.558 0.524) 2.265 2.394 ( 3.575 3.575 2.141) 5.491 2.416 ( -1.606 -1.606 1.522) 2.734 2.548 ( 4.845 4.845 4.937) 8.445 2.603 ( -3.093 -3.093 3.463) 5.580 2.676 ( 0.079 0.079 1.683) 1.686 2.711 ( 0.801 0.801 3.217) 3.410 2.740 ( 1.138 1.138 -1.113) 1.957 2.755 ( -1.160 -1.160 3.910) 4.240 2.811 ( -0.216 -0.216 3.286) 3.300 2.825 ( 1.246 1.246 2.536) 3.088 2.886 ( -0.450 -0.450 -1.346) 1.489 2.901 ( -1.346 -1.346 3.022) 3.571 2.902 ( 0.009 0.009 5.885) 5.885 2.939 ( -0.490 -0.490 6.286) 6.324 2.941 ( -1.812 -1.812 8.884) 9.246 3.011 ( 0.370 0.370 6.190) 6.212 3.042 ( 2.229 2.229 6.806) 7.501 3.049 ( 0.900 0.900 3.708) 3.920 3.079 ( 0.314 0.314 9.546) 9.556 3.159 ( -0.725 -0.725 2.200) 2.428 3.165 ( -0.717 -0.717 5.690) 5.780 3.192 ( -0.407 -0.407 10.501) 10.516 3.233 ( -2.614 -2.614 4.559) 5.869 3.391 ( -0.064 -0.064 1.498) 1.500 3.414 ( -0.402 -0.402 7.968) 7.988 3.460 ( -0.683 -0.683 10.327) 10.372 3.517 ( -0.142 -0.142 -0.312) 0.371 3.518 ( -1.594 -1.594 1.143) 2.528 3.552 ( -0.995 -0.995 0.559) 1.515 3.610 ( -0.524 -0.524 1.879) 2.020 3.651 ( -0.961 -0.961 -3.749) 3.988 3.688 ( 0.909 0.909 -0.413) 1.350 3.728 ( 0.718 0.718 1.228) 1.593 3.855 ( -0.563 -0.563 1.671) 1.851 3.977 ( -3.240 -3.240 -0.643) 4.627 4.029 ( 3.960 3.960 3.562) 6.637 4.194 ( -2.635 -2.635 3.741) 5.281 4.216 ( -0.053 -0.053 2.149) 2.151 4.219 ( -1.057 -1.057 1.852) 2.380 4.272 ( 2.508 2.508 3.186) 4.768 4.358 ( 1.468 1.468 5.657) 6.026 4.389 ( 0.036 0.036 -0.296) 0.301 4.520 ( -4.229 -4.229 3.791) 7.081 4.577 ( 1.759 1.759 0.503) 2.538 4.603 ( 1.423 1.423 4.137) 4.601 4.653 ( -1.022 -1.022 2.560) 2.940 4.678 ( -0.018 -0.018 1.951) 1.951 4.684 ( 0.360 0.360 8.113) 8.129 4.754 ( -1.466 -1.466 5.284) 5.677 4.754 ( 0.986 0.986 3.442) 3.714 4.782 ( -0.213 -0.213 3.808) 3.820 5.242 ( 1.086 1.086 5.443) 5.655 5.294 ( -1.159 -1.159 5.267) 5.516 5.324 ( 0.218 0.218 4.347) 4.358 5.330 ( 0.066 0.066 4.593) 4.593 5.455 ( 0.883 0.883 0.050) 1.250 5.472 ( 1.074 1.074 0.657) 1.655 5.504 ( -0.689 -0.689 -0.068) 0.977 5.507 ( -0.418 -0.418 0.259) 0.646 5.592 ( -0.358 -0.358 2.807) 2.853 5.669 ( -3.488 -3.488 3.467) 6.030 5.727 ( 4.880 4.880 1.750) 7.119 5.837 ( 0.624 0.624 3.110) 3.233 5.898 ( 3.027 3.027 5.461) 6.938 5.996 ( 0.162 0.162 4.594) 4.599 6.225 ( 2.930 2.930 0.982) 4.258 6.421 ( -4.245 -4.245 2.087) 6.355 6.613 ( -0.701 -0.701 0.261) 1.026 6.657 ( -2.361 -2.361 0.297) 3.352 6.701 ( 2.034 2.034 1.601) 3.291 6.743 ( 0.821 0.821 1.923) 2.247 6.837 ( 1.111 1.111 -2.887) 3.287 6.933 ( -2.079 -2.079 -2.528) 3.878 ======================= Grid point 57 (17/42) ======================= q-point: (-0.50 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -4.552 6.314 6.307) 10.018 0.849 ( 4.552 6.314 6.307) 10.018 0.884 ( -1.013 1.929 4.033) 4.584 0.884 ( 1.013 1.928 4.033) 4.583 0.996 ( -4.971 2.957 4.456) 7.301 0.996 ( 4.972 2.957 4.456) 7.302 1.072 ( -5.311 -2.357 1.476) 5.995 1.072 ( 5.311 -2.357 1.476) 5.995 1.180 ( -1.815 -0.554 1.611) 2.490 1.180 ( 1.816 -0.553 1.611) 2.490 1.264 ( -0.836 -0.034 3.018) 3.132 1.264 ( 0.836 -0.034 3.017) 3.131 1.290 ( -0.175 -1.146 2.801) 3.031 1.290 ( 0.176 -1.147 2.801) 3.031 1.357 ( -2.555 1.425 1.812) 3.441 1.357 ( 2.557 1.426 1.812) 3.443 1.453 ( -3.762 -1.274 -0.297) 3.983 1.453 ( 3.763 -1.274 -0.297) 3.984 1.518 ( -2.149 -2.825 -0.798) 3.638 1.518 ( 2.150 -2.825 -0.798) 3.639 1.552 ( -0.406 0.947 2.706) 2.896 1.552 ( 0.406 0.946 2.706) 2.895 1.779 ( -5.871 1.470 10.486) 12.107 1.779 ( 5.871 1.470 10.486) 12.107 1.901 ( -2.348 3.323 4.030) 5.727 1.901 ( 2.348 3.323 4.030) 5.727 2.022 ( -0.433 0.478 5.965) 5.999 2.022 ( 0.433 0.478 5.965) 5.999 2.083 ( -1.514 0.510 7.948) 8.107 2.083 ( 1.515 0.510 7.947) 8.107 2.138 ( -0.391 -3.351 4.939) 5.981 2.138 ( 0.392 -3.351 4.939) 5.981 2.210 ( -4.641 -3.678 1.392) 6.084 2.210 ( 4.642 -3.679 1.392) 6.084 2.364 ( -2.343 3.027 0.445) 3.853 2.364 ( 2.343 3.027 0.446) 3.854 2.508 ( -5.657 -0.402 2.668) 6.267 2.508 ( 5.657 -0.402 2.668) 6.268 2.646 ( -3.875 1.993 3.230) 5.424 2.646 ( 3.875 1.993 3.230) 5.423 2.726 ( -0.627 0.547 2.628) 2.757 2.726 ( 0.628 0.547 2.629) 2.757 2.780 ( -2.465 -1.583 1.924) 3.505 2.780 ( 2.465 -1.583 1.924) 3.505 2.854 ( -2.084 0.997 0.412) 2.347 2.854 ( 2.084 0.997 0.412) 2.347 2.897 ( -0.687 -0.601 6.021) 6.090 2.897 ( 0.688 -0.601 6.021) 6.090 2.932 ( -0.668 -1.527 6.923) 7.121 2.932 ( 0.668 -1.528 6.923) 7.121 3.035 ( -1.546 2.462 4.661) 5.494 3.035 ( 1.547 2.462 4.661) 5.494 3.084 ( -0.744 1.084 7.446) 7.561 3.084 ( 0.745 1.084 7.446) 7.561 3.149 ( -0.698 -1.209 3.649) 3.907 3.149 ( 0.698 -1.209 3.649) 3.907 3.191 ( -0.708 -1.008 10.048) 10.123 3.191 ( 0.709 -1.008 10.047) 10.123 3.400 ( -0.784 -1.956 4.781) 5.225 3.400 ( 0.784 -1.956 4.780) 5.224 3.469 ( -1.945 -1.484 7.629) 8.011 3.469 ( 1.945 -1.484 7.629) 8.012 3.529 ( -1.161 -0.985 -1.245) 1.967 3.529 ( 1.161 -0.985 -1.245) 1.967 3.627 ( -1.397 0.094 -2.054) 2.486 3.627 ( 1.397 0.094 -2.054) 2.486 3.710 ( -1.402 2.499 0.740) 2.959 3.710 ( 1.402 2.499 0.740) 2.959 3.901 ( -3.939 -3.749 1.233) 5.576 3.901 ( 3.939 -3.749 1.233) 5.576 4.114 ( -4.562 1.493 3.062) 5.694 4.114 ( 4.562 1.492 3.062) 5.694 4.215 ( -0.225 -1.114 1.835) 2.159 4.215 ( 0.225 -1.114 1.835) 2.159 4.328 ( -2.728 2.658 3.321) 5.053 4.328 ( 2.728 2.658 3.321) 5.053 4.441 ( -3.587 -2.851 2.824) 5.382 4.441 ( 3.588 -2.851 2.825) 5.383 4.615 ( -1.872 0.555 2.570) 3.227 4.615 ( 1.872 0.555 2.570) 3.228 4.645 ( -1.959 1.694 4.164) 4.904 4.645 ( 1.960 1.695 4.163) 4.904 4.720 ( -1.874 -1.304 5.345) 5.812 4.720 ( 1.874 -1.304 5.345) 5.812 4.772 ( -0.731 0.425 3.267) 3.374 4.772 ( 0.732 0.424 3.267) 3.374 5.268 ( -1.429 -0.112 5.257) 5.449 5.268 ( 1.430 -0.112 5.257) 5.449 5.328 ( -0.193 0.406 4.652) 4.673 5.328 ( 0.193 0.406 4.652) 4.673 5.475 ( -0.918 0.673 0.166) 1.150 5.475 ( 0.918 0.672 0.166) 1.150 5.499 ( -0.438 -0.479 -0.018) 0.649 5.499 ( 0.437 -0.479 -0.018) 0.649 5.612 ( -2.111 -2.822 3.162) 4.734 5.612 ( 2.111 -2.822 3.162) 4.735 5.808 ( -2.951 4.406 2.128) 5.714 5.808 ( 2.952 4.406 2.128) 5.715 5.969 ( -2.973 1.442 4.186) 5.333 5.969 ( 2.973 1.442 4.186) 5.333 6.315 ( -5.691 -1.094 1.692) 6.037 6.315 ( 5.691 -1.094 1.692) 6.037 6.619 ( -1.219 -2.219 0.325) 2.552 6.619 ( 1.219 -2.219 0.326) 2.552 6.735 ( -1.327 2.445 1.840) 3.335 6.735 ( 1.327 2.445 1.840) 3.336 6.881 ( -2.896 -1.379 -2.359) 3.982 6.881 ( 2.896 -1.379 -2.359) 3.982 ======================= Grid point 64 (18/42) ======================= q-point: (-0.50 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.000 0.000 2.909) 2.909 0.901 ( 0.001 0.001 2.909) 2.909 0.958 ( -0.001 -0.001 3.437) 3.437 0.958 ( 0.000 0.000 3.437) 3.437 1.007 ( -0.000 -0.000 2.584) 2.584 1.007 ( 0.001 0.001 2.584) 2.584 1.073 ( 0.000 0.000 2.361) 2.361 1.073 ( 0.000 0.000 2.362) 2.362 1.138 ( 0.000 0.000 5.677) 5.677 1.138 ( 0.001 0.001 5.677) 5.677 1.225 ( -0.000 -0.000 1.556) 1.556 1.225 ( 0.000 0.000 1.556) 1.556 1.341 ( -0.000 -0.000 3.005) 3.005 1.341 ( 0.000 0.000 3.005) 3.005 1.404 ( -0.005 -0.005 1.830) 1.830 1.404 ( -0.000 -0.000 1.830) 1.830 1.418 ( 0.000 0.000 -0.417) 0.417 1.418 ( 0.008 0.008 -0.416) 0.417 1.440 ( -0.000 -0.000 -3.739) 3.739 1.440 ( 0.001 0.001 -3.739) 3.739 1.581 ( -0.000 -0.000 3.790) 3.790 1.581 ( 0.000 0.000 3.790) 3.790 1.801 ( 0.000 0.000 9.278) 9.278 1.801 ( 0.000 0.000 9.279) 9.279 1.952 ( 0.000 0.000 5.909) 5.909 1.952 ( 0.000 0.000 5.909) 5.909 2.008 ( -0.000 -0.000 3.862) 3.862 2.008 ( 0.000 0.000 3.863) 3.863 2.095 ( 0.000 0.000 6.429) 6.429 2.095 ( 0.001 0.001 6.429) 6.429 2.108 ( -0.000 -0.000 8.924) 8.924 2.108 ( 0.001 0.001 8.924) 8.924 2.154 ( -0.000 -0.000 1.526) 1.526 2.154 ( 0.000 0.000 1.527) 1.527 2.416 ( 0.000 0.000 0.445) 0.445 2.416 ( 0.000 0.000 0.445) 0.445 2.487 ( -0.000 -0.000 1.895) 1.895 2.487 ( 0.000 0.000 1.895) 1.895 2.680 ( -0.000 -0.000 2.737) 2.737 2.680 ( 0.000 0.000 2.736) 2.736 2.724 ( 0.000 0.000 2.871) 2.871 2.724 ( 0.000 0.000 2.871) 2.871 2.759 ( 0.000 0.000 1.529) 1.529 2.759 ( 0.000 0.000 1.529) 1.529 2.872 ( 0.000 0.000 6.036) 6.036 2.872 ( 0.001 0.001 6.035) 6.035 2.884 ( -0.001 -0.001 -1.626) 1.626 2.884 ( 0.000 0.000 -1.626) 1.626 2.917 ( 0.000 0.000 8.291) 8.291 2.917 ( 0.000 0.000 8.292) 8.292 3.092 ( 0.000 0.000 7.853) 7.853 3.092 ( 0.000 0.000 7.853) 7.853 3.101 ( -0.006 -0.006 5.424) 5.424 3.101 ( 0.000 0.000 5.424) 5.424 3.103 ( -0.000 -0.000 2.998) 2.998 3.103 ( 0.006 0.006 2.998) 2.998 3.177 ( 0.000 0.000 12.643) 12.643 3.177 ( 0.000 0.000 12.643) 12.643 3.374 ( 0.000 0.000 3.388) 3.388 3.374 ( 0.000 0.000 3.388) 3.388 3.454 ( -0.000 -0.000 10.892) 10.892 3.454 ( 0.000 0.000 10.893) 10.893 3.516 ( 0.000 0.000 -2.926) 2.926 3.516 ( 0.000 0.000 -2.925) 2.925 3.628 ( -0.000 -0.000 -3.915) 3.915 3.628 ( 0.000 0.000 -3.914) 3.914 3.749 ( 0.000 0.000 0.234) 0.234 3.749 ( 0.000 0.000 0.234) 0.234 3.849 ( 0.000 0.000 3.902) 3.902 3.849 ( -0.000 -0.000 3.902) 3.902 4.134 ( 0.000 0.000 2.601) 2.601 4.134 ( 0.000 0.000 2.601) 2.601 4.199 ( 0.000 0.000 1.482) 1.482 4.199 ( 0.000 0.000 1.482) 1.482 4.378 ( 0.000 0.000 -1.572) 1.572 4.378 ( 0.003 0.003 -1.572) 1.572 4.390 ( -0.003 -0.003 8.049) 8.049 4.391 ( 0.000 0.000 8.049) 8.049 4.616 ( 0.000 0.000 2.811) 2.811 4.616 ( 0.000 0.000 2.811) 2.811 4.683 ( -0.003 -0.003 1.200) 1.200 4.683 ( 0.000 0.000 1.200) 1.200 4.690 ( -0.000 -0.000 8.675) 8.675 4.690 ( 0.004 0.004 8.675) 8.675 4.777 ( 0.000 0.000 2.677) 2.677 4.777 ( 0.000 0.000 2.677) 2.677 5.267 ( 0.000 0.000 5.090) 5.090 5.267 ( 0.000 0.000 5.090) 5.090 5.333 ( 0.000 0.000 4.755) 4.755 5.333 ( 0.000 0.000 4.756) 4.756 5.480 ( 0.000 0.000 -0.697) 0.697 5.480 ( 0.001 0.001 -0.696) 0.696 5.496 ( -0.000 -0.000 0.296) 0.296 5.496 ( 0.000 0.000 0.296) 0.296 5.583 ( -0.000 -0.000 3.360) 3.360 5.583 ( -0.000 -0.000 3.360) 3.360 5.854 ( 0.000 0.000 2.022) 2.022 5.854 ( 0.000 0.000 2.023) 2.023 5.992 ( 0.000 0.000 3.504) 3.504 5.992 ( 0.001 0.001 3.505) 3.505 6.299 ( 0.000 0.000 1.709) 1.709 6.299 ( 0.000 0.000 1.709) 1.709 6.595 ( -0.000 -0.000 0.432) 0.432 6.595 ( 0.000 0.000 0.432) 0.432 6.765 ( 0.000 0.000 2.340) 2.340 6.765 ( 0.000 0.000 2.340) 2.340 6.860 ( -0.000 -0.000 -2.559) 2.559 6.860 ( 0.000 0.000 -2.559) 2.559 ======================= Grid point 75 (19/42) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 0.000 10.916) 10.916 0.876 ( 0.000 0.000 10.916) 10.916 0.926 ( 0.000 0.000 5.264) 5.264 0.938 ( 0.000 0.000 0.273) 0.273 1.045 ( 0.000 0.000 4.185) 4.185 1.045 ( -0.000 0.000 4.185) 4.185 1.106 ( 0.000 0.000 2.542) 2.542 1.222 ( 0.000 0.000 6.783) 6.783 1.247 ( 0.000 -0.000 -2.282) 2.282 1.247 ( 0.000 0.000 -2.282) 2.282 1.270 ( 0.000 0.000 3.435) 3.435 1.312 ( 0.000 0.000 4.482) 4.482 1.312 ( 0.000 0.000 4.482) 4.482 1.339 ( -0.000 0.000 0.428) 0.428 1.415 ( -0.000 -0.000 2.614) 2.614 1.438 ( 0.000 0.000 -0.753) 0.753 1.438 ( 0.000 0.000 -0.753) 0.753 1.466 ( -0.000 -0.000 3.578) 3.578 1.476 ( 0.000 0.000 0.301) 0.301 1.476 ( 0.000 0.000 0.301) 0.301 1.601 ( -0.000 -0.000 -1.343) 1.343 1.677 ( 0.000 0.000 5.089) 5.089 1.813 ( 0.000 0.000 0.007) 0.007 1.938 ( 0.000 0.000 15.724) 15.724 1.947 ( 0.000 0.000 -3.039) 3.039 1.947 ( 0.000 0.000 -3.039) 3.039 2.077 ( -0.000 -0.000 4.849) 4.849 2.158 ( 0.000 -0.000 5.721) 5.721 2.158 ( 0.000 0.000 5.721) 5.721 2.218 ( 0.000 -0.000 2.590) 2.590 2.218 ( 0.000 0.000 2.590) 2.590 2.221 ( -0.000 0.000 -2.511) 2.511 2.246 ( 0.000 0.000 -0.174) 0.174 2.310 ( 0.000 0.000 1.109) 1.109 2.406 ( 0.000 0.000 5.763) 5.763 2.406 ( 0.000 -0.000 5.763) 5.763 2.440 ( 0.000 0.000 -4.186) 4.186 2.544 ( 0.000 0.000 1.485) 1.485 2.664 ( 0.000 0.000 -2.031) 2.031 2.730 ( 0.000 0.000 6.927) 6.927 2.755 ( 0.000 -0.000 0.662) 0.662 2.755 ( -0.000 -0.000 0.662) 0.662 2.777 ( 0.000 0.000 -5.948) 5.948 2.783 ( 0.000 0.000 0.636) 0.636 2.831 ( 0.000 0.000 0.529) 0.529 2.831 ( 0.000 0.000 0.529) 0.529 2.899 ( 0.000 0.000 -4.990) 4.990 2.970 ( 0.000 0.000 1.614) 1.614 3.020 ( 0.000 0.000 -0.373) 0.373 3.052 ( 0.000 0.000 0.536) 0.536 3.052 ( 0.000 -0.000 0.536) 0.536 3.128 ( 0.000 0.000 3.872) 3.872 3.128 ( -0.000 -0.000 3.872) 3.872 3.173 ( 0.000 0.000 -3.467) 3.467 3.177 ( 0.000 0.000 -1.870) 1.870 3.177 ( 0.000 0.000 -1.870) 1.870 3.366 ( 0.000 0.000 6.118) 6.118 3.380 ( 0.000 0.000 -0.534) 0.534 3.417 ( 0.000 0.000 6.812) 6.812 3.446 ( 0.000 0.000 -1.616) 1.616 3.446 ( -0.000 0.000 -1.616) 1.616 3.559 ( 0.000 0.000 3.271) 3.271 3.617 ( 0.000 0.000 1.235) 1.235 3.624 ( 0.000 -0.000 -1.036) 1.036 3.624 ( 0.000 0.000 -1.036) 1.036 3.740 ( 0.000 -0.000 8.854) 8.854 3.792 ( 0.000 0.000 4.901) 4.901 3.792 ( 0.000 0.000 4.901) 4.901 3.857 ( 0.000 0.000 0.980) 0.980 4.058 ( 0.000 0.000 3.328) 3.328 4.101 ( 0.000 0.000 6.907) 6.907 4.253 ( 0.000 -0.000 -3.074) 3.074 4.274 ( 0.000 0.000 3.938) 3.938 4.274 ( 0.000 0.000 3.938) 3.938 4.390 ( 0.000 0.000 6.090) 6.090 4.431 ( 0.000 0.000 6.357) 6.357 4.431 ( -0.000 -0.000 6.357) 6.357 4.578 ( 0.000 0.000 5.537) 5.537 4.664 ( 0.000 0.000 4.970) 4.970 4.720 ( 0.000 0.000 4.924) 4.924 4.737 ( -0.000 -0.000 5.411) 5.411 4.796 ( 0.000 -0.000 4.365) 4.365 4.810 ( -0.000 0.000 6.229) 6.229 4.810 ( 0.000 -0.000 6.229) 6.229 4.910 ( 0.000 0.000 6.529) 6.529 4.910 ( 0.000 0.000 6.529) 6.529 5.356 ( 0.000 -0.000 8.051) 8.051 5.356 ( 0.000 0.000 0.042) 0.042 5.401 ( 0.000 0.000 3.006) 3.006 5.466 ( 0.000 0.000 2.189) 2.189 5.466 ( -0.000 0.000 2.189) 2.189 5.466 ( -0.000 0.000 8.691) 8.691 5.536 ( 0.000 -0.000 1.582) 1.582 5.536 ( 0.000 0.000 1.582) 1.582 5.645 ( 0.000 0.000 2.895) 2.895 5.667 ( 0.000 0.000 1.771) 1.771 5.819 ( -0.000 -0.000 2.950) 2.950 5.952 ( 0.000 -0.000 5.698) 5.698 5.952 ( 0.000 0.000 5.698) 5.698 6.102 ( -0.000 -0.000 5.077) 5.077 6.141 ( -0.000 0.000 0.511) 0.511 6.621 ( 0.000 0.000 3.947) 3.947 6.641 ( 0.000 0.000 0.947) 0.947 6.641 ( -0.000 0.000 0.947) 0.947 6.694 ( -0.000 -0.000 -5.595) 5.595 6.764 ( 0.000 0.000 2.262) 2.262 6.764 ( 0.000 0.000 2.262) 2.262 6.918 ( -0.000 0.000 -3.134) 3.134 ======================= Grid point 76 (20/42) ======================= q-point: ( 0.25 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 1.893 0.000 9.502) 9.689 0.903 ( 2.338 0.000 7.738) 8.083 0.937 ( 1.142 0.000 4.893) 5.025 0.962 ( 2.264 0.000 1.358) 2.640 1.023 ( -2.135 0.000 5.109) 5.538 1.059 ( 1.369 0.000 2.599) 2.938 1.127 ( 1.473 0.000 2.367) 2.788 1.169 ( -6.043 0.000 2.391) 6.499 1.192 ( -0.496 0.000 1.364) 1.452 1.237 ( -1.632 0.000 0.872) 1.850 1.239 ( -1.072 0.000 0.003) 1.072 1.341 ( 2.572 0.000 3.385) 4.251 1.355 ( -1.680 0.000 3.145) 3.566 1.384 ( 4.097 0.000 2.280) 4.688 1.387 ( -1.594 0.000 0.199) 1.607 1.440 ( 1.709 0.000 2.025) 2.650 1.461 ( -0.890 0.000 -0.069) 0.893 1.466 ( -0.211 0.000 3.128) 3.135 1.476 ( 0.593 0.000 1.486) 1.599 1.496 ( 3.859 0.000 -1.468) 4.129 1.582 ( -1.697 0.000 1.200) 2.078 1.664 ( -2.002 0.000 2.683) 3.348 1.834 ( 1.770 0.000 -0.494) 1.838 1.909 ( -2.246 0.000 -1.524) 2.714 1.946 ( 0.163 0.000 -0.059) 0.173 1.951 ( 0.773 0.000 12.513) 12.537 2.112 ( 0.705 0.000 4.544) 4.598 2.133 ( -1.617 0.000 4.242) 4.540 2.161 ( 2.249 0.000 2.344) 3.248 2.204 ( -0.777 0.000 2.668) 2.778 2.208 ( 0.187 0.000 3.107) 3.112 2.239 ( 0.955 0.000 0.968) 1.360 2.253 ( 0.093 0.000 1.240) 1.244 2.319 ( 0.875 0.000 1.456) 1.699 2.367 ( -3.082 0.000 5.708) 6.487 2.454 ( 4.527 0.000 4.468) 6.360 2.469 ( -6.330 0.000 1.543) 6.515 2.502 ( 4.762 0.000 -4.063) 6.259 2.684 ( -4.602 0.000 1.511) 4.844 2.691 ( 1.077 0.000 -1.997) 2.269 2.713 ( -1.556 0.000 -2.619) 3.047 2.741 ( 1.033 0.000 5.487) 5.583 2.800 ( 0.819 0.000 -1.249) 1.493 2.833 ( 0.285 0.000 0.727) 0.781 2.837 ( 0.124 0.000 -0.804) 0.814 2.848 ( 2.053 0.000 -0.430) 2.097 2.916 ( 2.715 0.000 -1.940) 3.337 2.980 ( 1.115 0.000 1.897) 2.200 2.994 ( -1.158 0.000 0.358) 1.212 3.040 ( -1.288 0.000 -0.289) 1.320 3.076 ( 0.119 0.000 0.706) 0.716 3.105 ( -2.596 0.000 3.199) 4.120 3.119 ( 0.165 0.000 2.575) 2.581 3.145 ( -1.036 0.000 -1.603) 1.908 3.173 ( -0.196 0.000 -1.674) 1.686 3.184 ( -0.276 0.000 -2.842) 2.855 3.369 ( 0.255 0.000 6.215) 6.220 3.389 ( -0.800 0.000 4.812) 4.878 3.410 ( 1.896 0.000 1.007) 2.147 3.451 ( 0.678 0.000 -0.903) 1.129 3.485 ( 2.587 0.000 -0.443) 2.625 3.540 ( -1.804 0.000 1.662) 2.453 3.580 ( -2.125 0.000 0.154) 2.131 3.583 ( -3.356 0.000 -0.108) 3.358 3.657 ( 1.764 0.000 0.656) 1.882 3.745 ( -2.651 0.000 3.728) 4.574 3.760 ( 0.870 0.000 7.607) 7.656 3.784 ( -0.572 0.000 6.468) 6.494 3.907 ( 3.392 0.000 2.435) 4.175 4.032 ( -2.445 0.000 3.183) 4.013 4.126 ( 2.467 0.000 5.508) 6.035 4.230 ( -1.697 0.000 -1.589) 2.325 4.289 ( 0.598 0.000 4.260) 4.301 4.298 ( 1.190 0.000 3.627) 3.818 4.352 ( -1.272 0.000 6.418) 6.542 4.400 ( -2.323 0.000 5.701) 6.156 4.487 ( 3.886 0.000 6.378) 7.468 4.602 ( 1.618 0.000 5.459) 5.694 4.680 ( 1.300 0.000 5.007) 5.173 4.697 ( -3.599 0.000 6.512) 7.441 4.707 ( -1.027 0.000 4.742) 4.852 4.765 ( -2.013 0.000 4.754) 5.163 4.827 ( 1.548 0.000 6.499) 6.680 4.835 ( 1.598 0.000 5.373) 5.605 4.898 ( -1.240 0.000 6.714) 6.828 4.898 ( -1.131 0.000 6.415) 6.514 5.365 ( 0.801 0.000 0.356) 0.876 5.371 ( 1.427 0.000 7.769) 7.899 5.397 ( -0.400 0.000 2.755) 2.784 5.449 ( -1.611 0.000 8.380) 8.533 5.475 ( 0.822 0.000 2.003) 2.165 5.481 ( 1.096 0.000 2.137) 2.402 5.527 ( -0.705 0.000 1.463) 1.624 5.527 ( -0.742 0.000 1.534) 1.704 5.677 ( 3.181 0.000 2.637) 4.132 5.691 ( 2.137 0.000 2.072) 2.976 5.791 ( -2.227 0.000 2.865) 3.629 5.879 ( -5.538 0.000 3.714) 6.668 5.989 ( 3.037 0.000 5.091) 5.928 6.090 ( -1.329 0.000 4.665) 4.851 6.227 ( 6.779 0.000 2.123) 7.104 6.514 ( -6.661 0.000 2.474) 7.105 6.643 ( 0.191 0.000 0.491) 0.527 6.674 ( -1.377 0.000 -3.065) 3.360 6.709 ( 2.608 0.000 2.620) 3.697 6.759 ( -0.543 0.000 2.449) 2.508 6.797 ( 2.762 0.000 0.076) 2.763 6.901 ( -1.649 0.000 -2.617) 3.094 ======================= Grid point 77 (21/42) ======================= q-point: (-0.50 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.469 0.000 4.990) 5.012 0.928 ( 0.469 0.000 4.990) 5.012 0.972 ( -2.433 0.000 6.111) 6.577 0.972 ( 2.433 0.000 6.111) 6.577 1.037 ( -4.946 0.000 2.158) 5.397 1.037 ( 4.947 0.000 2.158) 5.397 1.113 ( -1.870 0.000 1.940) 2.695 1.113 ( 1.870 0.000 1.940) 2.694 1.217 ( -0.920 0.000 0.674) 1.140 1.217 ( 0.921 0.000 0.674) 1.141 1.258 ( -5.115 0.000 1.371) 5.295 1.258 ( 5.114 0.000 1.371) 5.295 1.379 ( -0.718 0.000 2.598) 2.695 1.379 ( 0.718 0.000 2.598) 2.695 1.451 ( -1.822 0.000 -0.132) 1.827 1.451 ( 1.823 0.000 -0.132) 1.827 1.455 ( -0.414 0.000 1.675) 1.725 1.455 ( 0.414 0.000 1.674) 1.725 1.516 ( -2.596 0.000 3.139) 4.073 1.516 ( 2.596 0.000 3.139) 4.073 1.595 ( -4.010 0.000 0.493) 4.040 1.595 ( 4.010 0.000 0.494) 4.041 1.870 ( -1.803 0.000 -1.314) 2.231 1.870 ( 1.804 0.000 -1.314) 2.231 1.956 ( -0.454 0.000 6.288) 6.304 1.956 ( 0.454 0.000 6.288) 6.304 2.114 ( -0.334 0.000 3.337) 3.353 2.114 ( 0.334 0.000 3.337) 3.353 2.187 ( -0.826 0.000 3.760) 3.850 2.187 ( 0.826 0.000 3.760) 3.850 2.250 ( -0.477 0.000 1.918) 1.976 2.250 ( 0.478 0.000 1.918) 1.976 2.285 ( -5.367 0.000 2.841) 6.073 2.285 ( 5.368 0.000 2.841) 6.073 2.356 ( -3.619 0.000 2.969) 4.681 2.356 ( 3.619 0.000 2.969) 4.681 2.554 ( -3.782 0.000 2.378) 4.468 2.554 ( 3.782 0.000 2.378) 4.468 2.628 ( -2.969 0.000 -3.796) 4.819 2.628 ( 2.969 0.000 -3.796) 4.819 2.754 ( -0.899 0.000 0.821) 1.217 2.754 ( 0.899 0.000 0.821) 1.217 2.813 ( -1.362 0.000 1.341) 1.911 2.813 ( 1.363 0.000 1.341) 1.912 2.847 ( -1.340 0.000 -0.496) 1.429 2.847 ( 1.340 0.000 -0.496) 1.429 2.974 ( -2.692 0.000 -0.333) 2.712 2.974 ( 2.692 0.000 -0.333) 2.712 3.032 ( -3.170 0.000 2.109) 3.807 3.032 ( 3.172 0.000 2.109) 3.809 3.041 ( -1.334 0.000 0.983) 1.657 3.041 ( 1.333 0.000 0.982) 1.656 3.136 ( -0.470 0.000 -0.144) 0.492 3.136 ( 0.470 0.000 -0.144) 0.492 3.174 ( -0.415 0.000 -2.023) 2.065 3.174 ( 0.415 0.000 -2.023) 2.065 3.376 ( -0.463 0.000 6.406) 6.423 3.376 ( 0.463 0.000 6.406) 6.423 3.455 ( -1.595 0.000 0.106) 1.599 3.455 ( 1.595 0.000 0.107) 1.599 3.522 ( -1.239 0.000 0.361) 1.290 3.522 ( 1.239 0.000 0.361) 1.290 3.536 ( -2.027 0.000 -0.441) 2.074 3.536 ( 2.027 0.000 -0.441) 2.074 3.695 ( -2.161 0.000 1.968) 2.922 3.695 ( 2.161 0.000 1.968) 2.922 3.775 ( -0.462 0.000 7.768) 7.782 3.775 ( 0.462 0.000 7.768) 7.782 3.973 ( -3.274 0.000 2.982) 4.428 3.973 ( 3.274 0.000 2.982) 4.428 4.184 ( -2.958 0.000 1.640) 3.382 4.184 ( 2.958 0.000 1.640) 3.382 4.295 ( -0.412 0.000 5.546) 5.561 4.295 ( 0.412 0.000 5.546) 5.561 4.363 ( -1.392 0.000 4.427) 4.640 4.364 ( 1.392 0.000 4.427) 4.640 4.575 ( -4.593 0.000 7.077) 8.436 4.575 ( 4.593 0.000 7.077) 8.437 4.669 ( -1.452 0.000 5.170) 5.370 4.669 ( 1.452 0.000 5.170) 5.370 4.724 ( -2.035 0.000 4.502) 4.941 4.724 ( 2.035 0.000 4.502) 4.941 4.864 ( -1.662 0.000 7.096) 7.288 4.864 ( 1.662 0.000 7.096) 7.288 4.869 ( -1.406 0.000 5.675) 5.847 4.869 ( 1.406 0.000 5.675) 5.847 5.383 ( -0.807 0.000 1.502) 1.705 5.383 ( 0.807 0.000 1.502) 1.705 5.410 ( -2.121 0.000 7.971) 8.248 5.410 ( 2.122 0.000 7.970) 8.248 5.491 ( -0.431 0.000 1.910) 1.958 5.491 ( 0.432 0.000 1.910) 1.958 5.516 ( -0.118 0.000 1.418) 1.423 5.516 ( 0.118 0.000 1.418) 1.423 5.736 ( -1.512 0.000 2.740) 3.130 5.736 ( 1.512 0.000 2.740) 3.130 5.771 ( -4.306 0.000 2.297) 4.880 5.771 ( 4.306 0.000 2.297) 4.881 6.049 ( -2.712 0.000 4.481) 5.237 6.049 ( 2.712 0.000 4.481) 5.237 6.372 ( -7.519 0.000 2.549) 7.940 6.372 ( 7.519 0.000 2.549) 7.940 6.651 ( -0.767 0.000 -0.882) 1.169 6.651 ( 0.767 0.000 -0.882) 1.169 6.743 ( -1.102 0.000 2.711) 2.926 6.743 ( 1.102 0.000 2.711) 2.926 6.856 ( -2.851 0.000 -1.446) 3.197 6.856 ( 2.852 0.000 -1.446) 3.197 ======================= Grid point 81 (22/42) ======================= q-point: ( 0.25 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 2.011 2.011 7.490) 8.011 0.938 ( 1.462 1.462 4.496) 4.949 0.944 ( 0.884 0.884 3.895) 4.091 0.991 ( 2.789 2.789 3.453) 5.242 1.033 ( 0.076 0.076 3.319) 3.321 1.050 ( -0.200 -0.200 4.390) 4.399 1.130 ( -2.300 -2.300 1.453) 3.563 1.157 ( -2.696 -2.696 -1.034) 3.950 1.158 ( 2.505 2.505 2.244) 4.193 1.241 ( -0.082 -0.082 -1.118) 1.124 1.274 ( -0.160 -0.160 4.000) 4.006 1.312 ( 0.083 0.083 5.439) 5.440 1.358 ( 1.721 1.721 1.636) 2.933 1.388 ( -2.539 -2.539 0.343) 3.607 1.392 ( 0.037 0.037 3.415) 3.416 1.417 ( -0.106 -0.106 -0.389) 0.417 1.426 ( -1.220 -1.220 0.557) 1.813 1.458 ( -0.720 -0.720 2.928) 3.100 1.480 ( -0.783 -0.783 -2.645) 2.868 1.544 ( 3.866 3.866 2.614) 6.060 1.608 ( -4.742 -4.742 0.871) 6.763 1.610 ( 1.815 1.815 2.906) 3.877 1.871 ( 2.851 2.851 -0.558) 4.070 1.894 ( 0.170 0.170 1.227) 1.250 1.946 ( 0.360 0.360 8.611) 8.626 2.005 ( 1.504 1.504 -0.435) 2.171 2.097 ( -0.773 -0.773 5.236) 5.349 2.131 ( -1.094 -1.094 3.169) 3.526 2.149 ( 0.740 0.740 2.870) 3.055 2.201 ( 0.240 0.240 3.841) 3.856 2.203 ( -0.527 -0.527 2.676) 2.778 2.225 ( -0.567 -0.567 1.575) 1.767 2.248 ( -0.252 -0.252 2.123) 2.152 2.338 ( 0.992 0.992 2.700) 3.043 2.361 ( -3.331 -3.331 3.339) 5.774 2.447 ( 2.329 2.329 3.130) 4.544 2.461 ( -0.640 -0.640 3.956) 4.058 2.548 ( 4.011 4.011 -4.377) 7.165 2.648 ( -3.203 -3.203 1.312) 4.715 2.710 ( 1.011 1.011 -1.601) 2.146 2.720 ( 0.053 0.053 2.396) 2.398 2.737 ( -1.522 -1.522 -5.514) 5.919 2.773 ( 0.978 0.978 2.868) 3.184 2.822 ( -1.483 -1.483 0.946) 2.300 2.844 ( -0.256 -0.256 -1.300) 1.350 2.900 ( 1.601 1.601 1.360) 2.641 2.904 ( 1.251 1.251 0.355) 1.805 2.968 ( 0.574 0.574 0.849) 1.174 3.011 ( 1.248 1.248 1.108) 2.084 3.055 ( -1.575 -1.575 1.120) 2.492 3.071 ( -0.339 -0.339 1.071) 1.174 3.079 ( -0.491 -0.491 0.903) 1.139 3.132 ( 0.978 0.978 0.904) 1.653 3.145 ( -0.272 -0.272 -1.434) 1.485 3.167 ( 0.267 0.267 -0.843) 0.923 3.184 ( -0.712 -0.712 -2.571) 2.761 3.371 ( 0.233 0.233 6.334) 6.342 3.386 ( -0.465 -0.465 6.713) 6.745 3.405 ( 0.445 0.445 -0.082) 0.635 3.465 ( 0.484 0.484 -1.651) 1.787 3.485 ( -0.727 -0.727 1.294) 1.653 3.527 ( 0.090 0.090 0.547) 0.562 3.535 ( -2.383 -2.383 -0.306) 3.384 3.608 ( -0.686 -0.686 -0.630) 1.156 3.639 ( -0.053 -0.053 2.955) 2.956 3.711 ( -2.413 -2.413 4.485) 5.636 3.772 ( 0.983 0.983 6.851) 6.991 3.796 ( 0.145 0.145 4.608) 4.613 3.921 ( 1.612 1.612 4.152) 4.736 4.013 ( -1.875 -1.875 3.568) 4.446 4.145 ( 1.911 1.911 4.629) 5.360 4.228 ( -0.575 -0.575 -1.840) 2.012 4.259 ( -0.866 -0.866 2.678) 2.945 4.295 ( -2.881 -2.881 6.277) 7.484 4.358 ( 2.913 2.913 5.620) 6.968 4.448 ( -0.199 -0.199 7.129) 7.134 4.465 ( 1.716 1.716 5.406) 5.925 4.633 ( -3.846 -3.846 6.613) 8.563 4.638 ( 2.560 2.560 5.412) 6.512 4.696 ( 1.413 1.413 4.786) 5.186 4.726 ( -0.350 -0.350 4.892) 4.917 4.757 ( -0.764 -0.764 4.836) 4.956 4.837 ( 0.983 0.983 7.027) 7.163 4.844 ( 0.858 0.858 5.278) 5.416 4.887 ( -0.987 -0.987 7.052) 7.189 4.889 ( -0.946 -0.946 6.236) 6.378 5.362 ( 0.287 0.287 3.038) 3.065 5.390 ( 1.282 1.282 5.193) 5.500 5.393 ( -0.440 -0.440 2.732) 2.801 5.438 ( -1.019 -1.019 7.633) 7.768 5.469 ( 0.110 0.110 1.402) 1.411 5.499 ( 0.959 0.959 2.301) 2.671 5.513 ( -1.127 -1.127 1.133) 1.956 5.525 ( -0.308 -0.308 1.709) 1.764 5.649 ( -0.124 -0.124 2.637) 2.643 5.733 ( -3.741 -3.741 2.829) 6.000 5.768 ( 4.654 4.654 2.081) 6.903 5.900 ( -0.400 -0.400 2.985) 3.038 6.004 ( 2.086 2.086 4.816) 5.647 6.087 ( -0.682 -0.682 4.188) 4.298 6.262 ( 3.588 3.588 2.405) 5.615 6.466 ( -4.495 -4.495 2.225) 6.735 6.626 ( -0.570 -0.570 0.995) 1.281 6.653 ( -1.547 -1.547 -1.137) 2.466 6.739 ( 1.969 1.969 1.939) 3.394 6.789 ( 0.777 0.777 -1.361) 1.749 6.791 ( 1.177 1.177 2.628) 3.111 6.886 ( -1.495 -1.495 -2.029) 2.930 ======================= Grid point 82 (23/42) ======================= q-point: (-0.50 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.715 1.435 3.186) 3.566 0.948 ( 0.716 1.435 3.186) 3.567 0.976 ( -3.291 0.997 4.679) 5.807 0.976 ( 3.291 0.997 4.679) 5.807 1.066 ( -3.681 1.833 1.533) 4.389 1.066 ( 3.681 1.834 1.533) 4.389 1.099 ( -2.908 -1.568 1.962) 3.842 1.099 ( 2.908 -1.568 1.961) 3.842 1.212 ( -1.930 1.079 2.166) 3.096 1.212 ( 1.931 1.079 2.167) 3.096 1.293 ( -4.010 1.972 1.000) 4.579 1.293 ( 4.010 1.972 1.000) 4.580 1.365 ( -2.595 -3.064 3.582) 5.381 1.365 ( 2.595 -3.064 3.582) 5.381 1.397 ( -1.014 0.166 1.939) 2.194 1.397 ( 1.014 0.167 1.939) 2.195 1.450 ( -0.423 -0.923 -0.296) 1.058 1.450 ( 0.424 -0.923 -0.296) 1.058 1.502 ( -4.540 -5.139 -0.408) 6.869 1.502 ( 4.540 -5.139 -0.407) 6.869 1.612 ( -1.919 3.627 3.234) 5.225 1.612 ( 1.919 3.626 3.234) 5.224 1.905 ( -0.548 1.641 0.931) 1.964 1.905 ( 0.548 1.641 0.931) 1.964 1.973 ( -2.817 2.305 3.789) 5.254 1.973 ( 2.818 2.305 3.789) 5.254 2.106 ( -1.200 -0.944 3.095) 3.451 2.106 ( 1.200 -0.944 3.095) 3.451 2.188 ( -1.254 -0.462 2.866) 3.163 2.188 ( 1.255 -0.462 2.866) 3.163 2.221 ( -0.912 -1.924 2.033) 2.944 2.221 ( 0.912 -1.924 2.033) 2.944 2.260 ( -3.281 -1.892 3.465) 5.133 2.260 ( 3.281 -1.892 3.466) 5.134 2.396 ( -3.337 3.863 3.918) 6.435 2.396 ( 3.338 3.863 3.918) 6.435 2.555 ( -5.402 -1.183 2.398) 6.028 2.555 ( 5.402 -1.183 2.398) 6.028 2.643 ( -4.651 2.134 -3.988) 6.488 2.643 ( 4.651 2.134 -3.988) 6.488 2.742 ( -0.527 -1.135 -0.511) 1.352 2.742 ( 0.527 -1.135 -0.511) 1.352 2.794 ( -0.741 -2.620 -0.282) 2.737 2.794 ( 0.742 -2.620 -0.282) 2.737 2.857 ( -2.484 2.283 1.914) 3.879 2.857 ( 2.484 2.283 1.914) 3.879 2.984 ( -4.157 -1.050 2.441) 4.934 2.984 ( 4.157 -1.050 2.441) 4.934 3.014 ( -2.406 0.528 1.345) 2.806 3.014 ( 2.406 0.528 1.345) 2.806 3.068 ( -1.302 1.699 -0.712) 2.256 3.068 ( 1.302 1.699 -0.712) 2.256 3.146 ( -0.347 0.828 -0.411) 0.987 3.146 ( 0.347 0.828 -0.411) 0.987 3.171 ( -0.058 -0.390 -1.442) 1.495 3.171 ( 0.058 -0.390 -1.442) 1.495 3.378 ( -0.376 0.145 6.692) 6.705 3.378 ( 0.376 0.145 6.692) 6.705 3.433 ( -2.331 -1.722 0.630) 2.965 3.433 ( 2.331 -1.722 0.630) 2.966 3.493 ( -1.644 -1.772 -0.751) 2.531 3.493 ( 1.644 -1.772 -0.751) 2.531 3.563 ( -2.656 1.741 0.390) 3.199 3.563 ( 2.656 1.741 0.390) 3.199 3.667 ( -1.967 -2.314 3.607) 4.715 3.667 ( 1.967 -2.314 3.607) 4.715 3.789 ( -0.691 0.970 5.518) 5.645 3.789 ( 0.691 0.970 5.518) 5.645 3.966 ( -2.631 -0.619 4.409) 5.172 3.966 ( 2.631 -0.619 4.409) 5.172 4.194 ( -2.652 0.901 1.741) 3.298 4.194 ( 2.652 0.901 1.741) 3.298 4.258 ( -0.747 -2.333 3.526) 4.293 4.258 ( 0.747 -2.333 3.526) 4.293 4.408 ( -2.191 2.662 6.513) 7.370 4.408 ( 2.191 2.662 6.513) 7.370 4.545 ( -4.598 -1.751 6.453) 8.115 4.545 ( 4.598 -1.751 6.453) 8.115 4.694 ( -2.464 0.857 5.226) 5.841 4.694 ( 2.464 0.857 5.225) 5.840 4.731 ( -1.767 1.080 4.677) 5.115 4.731 ( 1.767 1.081 4.677) 5.115 4.862 ( -1.272 -0.179 7.369) 7.480 4.862 ( 1.272 -0.179 7.369) 7.480 4.866 ( -1.098 -0.248 5.676) 5.786 4.866 ( 1.098 -0.248 5.676) 5.786 5.377 ( -1.048 -0.384 2.928) 3.134 5.377 ( 1.048 -0.384 2.927) 3.133 5.415 ( -1.182 0.432 6.282) 6.407 5.415 ( 1.183 0.432 6.282) 6.407 5.484 ( -1.342 -0.826 0.877) 1.803 5.485 ( 1.342 -0.826 0.877) 1.804 5.516 ( -0.574 0.122 1.871) 1.961 5.516 ( 0.574 0.122 1.871) 1.961 5.672 ( -2.248 -2.638 2.707) 4.398 5.672 ( 2.248 -2.638 2.707) 4.398 5.854 ( -3.710 4.217 2.319) 6.077 5.854 ( 3.711 4.217 2.319) 6.077 6.055 ( -2.423 0.540 4.051) 4.751 6.055 ( 2.423 0.540 4.051) 4.751 6.359 ( -5.744 -1.121 2.375) 6.316 6.359 ( 5.744 -1.121 2.375) 6.316 6.629 ( -0.774 -1.491 0.471) 1.744 6.629 ( 0.774 -1.491 0.471) 1.744 6.771 ( -1.251 2.138 1.140) 2.727 6.771 ( 1.251 2.138 1.140) 2.727 6.845 ( -2.601 -1.066 -0.643) 2.883 6.845 ( 2.601 -1.066 -0.643) 2.884 ======================= Grid point 89 (24/42) ======================= q-point: (-0.50 -0.50 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 0.000 2.454) 2.454 0.960 ( 0.000 0.000 2.454) 2.454 1.026 ( -0.049 -0.049 3.756) 3.757 1.026 ( 0.003 0.003 3.756) 3.756 1.027 ( 0.000 0.000 -0.386) 0.386 1.027 ( 0.046 0.046 -0.385) 0.391 1.108 ( 0.000 0.000 1.175) 1.175 1.108 ( 0.000 0.000 1.175) 1.175 1.258 ( -0.000 -0.000 5.850) 5.850 1.258 ( 0.002 0.002 5.849) 5.849 1.265 ( -0.001 -0.001 2.440) 2.440 1.265 ( -0.000 -0.000 2.440) 2.440 1.387 ( 0.000 0.000 1.298) 1.298 1.387 ( 0.000 0.000 1.298) 1.298 1.396 ( -0.001 -0.001 -0.565) 0.565 1.396 ( 0.002 0.002 -0.565) 0.565 1.409 ( -0.000 -0.000 -0.555) 0.555 1.409 ( 0.001 0.001 -0.555) 0.555 1.436 ( 0.000 0.000 1.532) 1.532 1.436 ( 0.002 0.002 1.533) 1.533 1.657 ( -0.000 -0.000 3.441) 3.441 1.657 ( 0.000 0.000 3.441) 3.441 1.915 ( 0.000 0.000 2.839) 2.839 1.915 ( 0.000 0.000 2.839) 2.839 2.023 ( 0.000 0.000 -0.974) 0.974 2.023 ( 0.000 0.000 -0.974) 0.974 2.077 ( -0.000 -0.000 5.494) 5.494 2.077 ( 0.000 0.000 5.495) 5.495 2.185 ( -0.000 -0.000 1.828) 1.828 2.185 ( 0.001 0.001 1.828) 1.828 2.189 ( -0.000 -0.000 3.470) 3.470 2.189 ( 0.001 0.001 3.470) 3.470 2.243 ( -0.000 -0.000 2.797) 2.797 2.243 ( 0.000 0.000 2.797) 2.797 2.471 ( -0.000 -0.000 6.056) 6.056 2.471 ( 0.000 0.000 6.056) 6.056 2.509 ( -0.000 -0.000 0.589) 0.589 2.509 ( 0.000 0.000 0.589) 0.589 2.698 ( 0.000 0.000 -6.048) 6.048 2.698 ( 0.004 0.004 -6.047) 6.047 2.704 ( -0.004 -0.004 -0.284) 0.284 2.704 ( 0.000 0.000 -0.284) 0.284 2.760 ( 0.000 0.000 0.582) 0.582 2.760 ( 0.000 0.000 0.583) 0.583 2.899 ( 0.000 0.000 3.135) 3.135 2.899 ( 0.000 0.000 3.135) 3.135 2.952 ( -0.000 -0.000 2.572) 2.572 2.952 ( 0.000 0.000 2.572) 2.572 3.027 ( 0.000 0.000 2.847) 2.847 3.027 ( 0.000 0.000 2.847) 2.847 3.094 ( 0.000 0.000 -3.364) 3.364 3.094 ( -0.000 -0.000 -3.364) 3.364 3.154 ( 0.000 0.000 -0.608) 0.608 3.154 ( 0.000 0.000 -0.608) 0.608 3.165 ( 0.000 0.000 -0.151) 0.151 3.165 ( 0.000 0.000 -0.151) 0.151 3.379 ( 0.000 0.000 6.973) 6.973 3.379 ( 0.000 0.000 6.973) 6.973 3.411 ( 0.000 0.000 1.487) 1.487 3.411 ( 0.000 0.000 1.488) 1.488 3.473 ( 0.000 0.000 -1.618) 1.618 3.473 ( 0.000 0.000 -1.618) 1.618 3.590 ( -0.000 -0.000 -0.364) 0.364 3.590 ( 0.000 0.000 -0.364) 0.364 3.631 ( 0.000 0.000 5.458) 5.458 3.631 ( 0.000 0.000 5.458) 5.458 3.800 ( 0.000 0.000 4.040) 4.040 3.800 ( 0.000 0.000 4.040) 4.040 3.958 ( 0.000 0.000 5.822) 5.822 3.958 ( 0.000 0.000 5.822) 5.822 4.219 ( -0.683 -0.683 -0.926) 1.338 4.219 ( 0.000 0.000 -1.209) 1.209 4.219 ( 0.000 0.000 5.524) 5.524 4.219 ( 0.683 0.683 5.241) 5.329 4.436 ( 0.000 0.000 8.311) 8.311 4.436 ( 0.000 0.000 8.310) 8.310 4.528 ( 0.000 0.000 5.318) 5.318 4.528 ( 0.000 0.000 5.318) 5.318 4.696 ( 0.000 0.000 5.165) 5.165 4.696 ( 0.000 0.000 5.165) 5.165 4.749 ( 0.000 0.000 4.801) 4.801 4.749 ( 0.000 0.000 4.801) 4.801 4.859 ( 0.000 0.000 7.874) 7.874 4.859 ( 0.000 0.000 7.874) 7.874 4.863 ( 0.000 0.000 5.518) 5.518 4.863 ( 0.000 0.000 5.518) 5.518 5.373 ( 0.000 0.000 3.640) 3.640 5.373 ( 0.000 0.000 3.641) 3.641 5.421 ( 0.000 0.000 5.601) 5.601 5.421 ( 0.000 0.000 5.601) 5.601 5.471 ( 0.000 0.000 -0.204) 0.204 5.471 ( 0.001 0.001 -0.203) 0.203 5.518 ( -0.000 -0.000 1.987) 1.987 5.518 ( 0.000 0.000 1.987) 1.987 5.647 ( -0.000 -0.000 2.885) 2.885 5.647 ( 0.000 0.000 2.885) 2.885 5.900 ( 0.000 0.000 2.320) 2.320 5.900 ( 0.000 0.000 2.321) 2.321 6.063 ( -0.000 -0.000 3.431) 3.431 6.063 ( 0.000 0.000 3.431) 3.431 6.343 ( 0.000 0.000 2.277) 2.277 6.343 ( 0.000 0.000 2.277) 2.277 6.612 ( 0.000 0.000 1.250) 1.250 6.612 ( 0.000 0.000 1.250) 1.250 6.806 ( 0.000 0.000 -2.735) 2.735 6.806 ( 0.001 0.001 -2.735) 2.735 6.821 ( -0.001 -0.001 3.040) 3.040 6.821 ( 0.000 0.000 3.040) 3.040 ======================= Grid point 100 (25/42) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 -0.000 0.480) 0.480 1.007 ( 0.000 0.000 2.660) 2.660 1.013 ( 0.000 0.000 -1.423) 1.423 1.013 ( 0.000 0.000 -1.423) 1.423 1.080 ( -0.000 0.000 2.315) 2.315 1.080 ( 0.000 0.000 2.315) 2.315 1.151 ( -0.000 -0.000 1.772) 1.772 1.232 ( 0.000 0.000 2.884) 2.884 1.232 ( -0.000 0.000 2.884) 2.884 1.262 ( 0.000 0.000 -3.659) 3.659 1.300 ( 0.000 0.000 -1.110) 1.110 1.384 ( -0.000 0.000 5.995) 5.995 1.419 ( -0.000 0.000 3.708) 3.708 1.419 ( 0.000 0.000 3.708) 3.708 1.436 ( 0.000 -0.000 1.715) 1.715 1.436 ( 0.000 -0.000 1.715) 1.715 1.453 ( -0.000 -0.000 1.678) 1.678 1.494 ( 0.000 0.000 -0.954) 0.954 1.502 ( 0.000 0.000 2.877) 2.877 1.502 ( 0.000 0.000 2.877) 2.877 1.595 ( 0.000 0.000 0.526) 0.526 1.778 ( 0.000 0.000 5.394) 5.394 1.810 ( 0.000 0.000 0.111) 0.111 1.896 ( 0.000 -0.000 -1.798) 1.798 1.896 ( -0.000 0.000 -1.798) 1.798 2.129 ( -0.000 0.000 2.860) 2.860 2.177 ( 0.000 -0.000 -0.699) 0.699 2.179 ( -0.000 -0.000 4.234) 4.234 2.234 ( 0.000 0.000 -0.567) 0.567 2.246 ( 0.000 0.000 1.786) 1.786 2.246 ( 0.000 0.000 1.786) 1.786 2.263 ( 0.000 0.000 3.841) 3.841 2.263 ( -0.000 0.000 3.841) 3.841 2.346 ( 0.000 0.000 -3.744) 3.744 2.381 ( 0.000 0.000 6.271) 6.271 2.513 ( 0.000 0.000 4.439) 4.439 2.513 ( -0.000 0.000 4.439) 4.439 2.546 ( 0.000 0.000 -1.413) 1.413 2.617 ( 0.000 0.000 -2.707) 2.707 2.670 ( 0.000 0.000 -4.470) 4.470 2.736 ( 0.000 0.000 -2.320) 2.320 2.736 ( 0.000 0.000 -2.320) 2.320 2.777 ( 0.000 0.000 -1.390) 1.390 2.788 ( -0.000 0.000 -4.173) 4.173 2.807 ( 0.000 0.000 -2.735) 2.735 2.807 ( 0.000 0.000 -2.735) 2.735 2.861 ( 0.000 0.000 2.794) 2.794 2.984 ( 0.000 0.000 -2.696) 2.696 2.989 ( 0.000 0.000 0.235) 0.235 3.037 ( 0.000 0.000 -1.441) 1.441 3.037 ( 0.000 0.000 -1.441) 1.441 3.041 ( 0.000 0.000 -8.253) 8.253 3.115 ( 0.000 0.000 -3.661) 3.661 3.115 ( 0.000 0.000 -3.661) 3.661 3.168 ( -0.000 -0.000 0.026) 0.026 3.168 ( 0.000 0.000 0.026) 0.026 3.361 ( -0.000 -0.000 -0.633) 0.633 3.417 ( 0.000 0.000 -0.980) 0.980 3.417 ( 0.000 0.000 -0.980) 0.980 3.471 ( 0.000 0.000 4.754) 4.754 3.536 ( 0.000 0.000 5.322) 5.322 3.606 ( 0.000 0.000 -0.931) 0.931 3.606 ( 0.000 0.000 -0.984) 0.984 3.606 ( 0.000 0.000 2.340) 2.340 3.630 ( -0.000 0.000 0.324) 0.324 3.875 ( 0.000 -0.000 2.983) 2.983 3.875 ( 0.000 0.000 2.983) 2.983 3.875 ( 0.000 0.000 4.692) 4.692 3.876 ( 0.000 0.000 0.526) 0.526 4.119 ( -0.000 -0.000 1.941) 1.941 4.123 ( 0.000 0.000 -2.764) 2.764 4.167 ( 0.000 0.000 -5.093) 5.093 4.358 ( 0.000 0.000 3.971) 3.971 4.358 ( 0.000 0.000 3.971) 3.971 4.522 ( 0.000 0.000 2.449) 2.449 4.522 ( 0.000 0.000 2.449) 2.449 4.589 ( 0.000 0.000 11.282) 11.282 4.722 ( 0.000 0.000 7.699) 7.699 4.768 ( 0.000 0.000 5.186) 5.186 4.822 ( 0.000 0.000 4.673) 4.673 4.826 ( 0.000 0.000 3.181) 3.181 4.926 ( 0.000 0.000 8.271) 8.271 4.927 ( 0.000 0.000 5.346) 5.346 4.927 ( 0.000 0.000 5.346) 5.346 5.031 ( -0.000 0.000 5.335) 5.335 5.031 ( -0.000 0.000 5.335) 5.335 5.327 ( 0.000 0.000 -2.922) 2.922 5.457 ( 0.000 0.000 2.429) 2.429 5.509 ( 0.000 0.000 1.864) 1.864 5.509 ( 0.000 -0.000 1.864) 1.864 5.517 ( -0.000 -0.000 7.737) 7.737 5.577 ( 0.000 0.000 2.180) 2.180 5.577 ( 0.000 0.000 2.180) 2.180 5.645 ( -0.000 0.000 6.849) 6.849 5.679 ( 0.000 0.000 -0.633) 0.633 5.707 ( -0.000 -0.000 4.931) 4.931 5.864 ( -0.000 0.000 1.356) 1.356 6.050 ( 0.000 0.000 4.078) 4.078 6.050 ( -0.000 0.000 4.078) 4.078 6.165 ( 0.000 0.000 1.836) 1.836 6.182 ( 0.000 0.000 2.706) 2.706 6.579 ( 0.000 0.000 -5.820) 5.820 6.667 ( 0.000 0.000 1.585) 1.585 6.667 ( 0.000 0.000 1.585) 1.585 6.690 ( 0.000 0.000 2.860) 2.860 6.807 ( 0.000 0.000 1.897) 1.897 6.807 ( 0.000 0.000 1.897) 1.897 6.853 ( 0.000 0.000 -3.195) 3.195 ======================= Grid point 101 (26/42) ======================= q-point: ( 0.25 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.969 0.000 0.127) 0.977 0.995 ( -0.805 0.000 1.162) 1.413 1.013 ( 0.031 0.000 -1.942) 1.942 1.017 ( 0.035 0.000 -1.661) 1.661 1.078 ( -0.101 0.000 2.552) 2.554 1.085 ( 0.360 0.000 2.682) 2.706 1.168 ( -0.262 0.000 1.378) 1.403 1.199 ( 1.225 0.000 1.489) 1.928 1.201 ( -2.991 0.000 2.400) 3.835 1.273 ( -1.172 0.000 2.137) 2.437 1.310 ( -1.032 0.000 4.327) 4.449 1.349 ( 2.898 0.000 -0.404) 2.926 1.366 ( -4.235 0.000 -0.096) 4.236 1.429 ( -0.146 0.000 2.438) 2.442 1.435 ( -0.488 0.000 1.745) 1.812 1.453 ( 0.267 0.000 -0.088) 0.281 1.468 ( -0.711 0.000 1.022) 1.246 1.490 ( -0.375 0.000 -0.432) 0.572 1.532 ( 3.836 0.000 5.274) 6.522 1.542 ( 3.361 0.000 4.561) 5.665 1.619 ( 1.577 0.000 2.019) 2.562 1.722 ( -4.362 0.000 3.215) 5.419 1.813 ( 0.484 0.000 -0.891) 1.015 1.867 ( -2.230 0.000 -1.618) 2.755 1.949 ( 3.915 0.000 0.666) 3.971 2.099 ( -2.884 0.000 2.542) 3.844 2.160 ( -0.880 0.000 -0.055) 0.882 2.188 ( -2.436 0.000 1.445) 2.832 2.209 ( 2.645 0.000 3.740) 4.581 2.249 ( 0.135 0.000 1.548) 1.554 2.256 ( 0.479 0.000 1.436) 1.514 2.270 ( -0.026 0.000 1.518) 1.518 2.279 ( 1.307 0.000 2.860) 3.144 2.401 ( 2.080 0.000 5.844) 6.203 2.407 ( 4.295 0.000 -3.371) 5.460 2.454 ( -5.026 0.000 0.985) 5.122 2.511 ( -2.338 0.000 2.937) 3.754 2.533 ( 2.334 0.000 2.304) 3.279 2.620 ( -3.838 0.000 -3.517) 5.206 2.660 ( 3.335 0.000 -2.135) 3.959 2.700 ( -3.970 0.000 -0.054) 3.970 2.757 ( -1.710 0.000 -3.422) 3.826 2.767 ( 2.460 0.000 -2.334) 3.391 2.808 ( 3.675 0.000 -3.716) 5.226 2.835 ( 1.877 0.000 -1.188) 2.221 2.855 ( 0.578 0.000 1.458) 1.568 2.869 ( 1.406 0.000 -2.476) 2.847 2.976 ( -2.473 0.000 -3.770) 4.509 2.979 ( 0.535 0.000 -1.796) 1.874 3.002 ( 0.049 0.000 -2.372) 2.373 3.056 ( 1.372 0.000 -1.715) 2.197 3.074 ( 1.507 0.000 -3.552) 3.859 3.112 ( -0.605 0.000 -3.286) 3.341 3.115 ( -0.264 0.000 -3.666) 3.675 3.136 ( -2.618 0.000 -0.136) 2.622 3.145 ( -2.047 0.000 0.104) 2.050 3.392 ( 2.624 0.000 -0.198) 2.631 3.428 ( 1.148 0.000 -0.968) 1.502 3.437 ( 1.838 0.000 -0.608) 1.936 3.470 ( -0.097 0.000 4.160) 4.162 3.535 ( 0.016 0.000 4.769) 4.769 3.569 ( -2.293 0.000 1.264) 2.618 3.575 ( -2.692 0.000 -0.517) 2.741 3.584 ( -2.139 0.000 1.129) 2.418 3.666 ( 2.519 0.000 0.010) 2.519 3.794 ( -3.935 0.000 1.349) 4.160 3.880 ( 0.479 0.000 3.161) 3.197 3.883 ( 0.543 0.000 4.221) 4.256 3.956 ( 3.938 0.000 1.950) 4.395 4.091 ( -2.568 0.000 2.008) 3.260 4.132 ( 0.749 0.000 -3.070) 3.160 4.160 ( -0.597 0.000 -4.630) 4.668 4.378 ( 1.739 0.000 4.059) 4.416 4.388 ( 2.470 0.000 4.118) 4.802 4.479 ( -2.752 0.000 4.400) 5.189 4.499 ( -2.065 0.000 3.217) 3.822 4.649 ( 4.564 0.000 9.397) 10.447 4.735 ( 1.221 0.000 6.987) 7.093 4.778 ( 0.988 0.000 4.584) 4.689 4.807 ( -1.370 0.000 4.748) 4.941 4.811 ( -1.425 0.000 4.109) 4.349 4.882 ( -3.791 0.000 7.177) 8.117 4.949 ( 1.897 0.000 5.579) 5.893 4.949 ( 1.669 0.000 5.907) 6.138 5.021 ( -1.004 0.000 5.546) 5.636 5.022 ( -0.915 0.000 5.521) 5.597 5.341 ( 1.447 0.000 -2.632) 3.003 5.429 ( -2.341 0.000 0.557) 2.406 5.518 ( 1.265 0.000 3.511) 3.732 5.520 ( 0.921 0.000 1.945) 2.151 5.532 ( 1.056 0.000 6.448) 6.534 5.569 ( -0.753 0.000 2.288) 2.408 5.569 ( -0.598 0.000 2.448) 2.520 5.625 ( -1.972 0.000 7.260) 7.523 5.711 ( 2.788 0.000 -0.177) 2.793 5.736 ( 2.888 0.000 4.021) 4.950 5.834 ( -2.657 0.000 1.226) 2.926 5.944 ( -6.845 0.000 3.002) 7.474 6.075 ( 2.131 0.000 3.324) 3.948 6.164 ( -1.708 0.000 2.517) 3.042 6.277 ( 7.459 0.000 2.680) 7.925 6.560 ( -6.482 0.000 2.177) 6.838 6.590 ( 1.115 0.000 -4.675) 4.807 6.654 ( -1.337 0.000 0.436) 1.407 6.761 ( 2.741 0.000 2.401) 3.644 6.800 ( -0.479 0.000 1.362) 1.444 6.817 ( 1.139 0.000 1.428) 1.827 6.857 ( 0.045 0.000 -1.398) 1.399 ======================= Grid point 102 (27/42) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -1.066 0.000 0.143) 1.075 0.977 ( 1.066 0.000 0.143) 1.075 1.015 ( -0.150 0.000 -2.852) 2.856 1.015 ( 0.150 0.000 -2.852) 2.856 1.084 ( -0.575 0.000 3.009) 3.064 1.084 ( 0.575 0.000 3.009) 3.064 1.157 ( -0.562 0.000 1.999) 2.076 1.157 ( 0.562 0.000 1.999) 2.076 1.258 ( -1.766 0.000 3.185) 3.642 1.258 ( 1.767 0.000 3.185) 3.642 1.290 ( -1.876 0.000 2.084) 2.804 1.290 ( 1.876 0.000 2.084) 2.804 1.422 ( -0.518 0.000 2.130) 2.192 1.422 ( 0.518 0.000 2.130) 2.192 1.432 ( -2.708 0.000 -0.960) 2.873 1.432 ( 2.709 0.000 -0.960) 2.874 1.469 ( -1.370 0.000 -0.240) 1.391 1.469 ( 1.370 0.000 -0.240) 1.391 1.591 ( -0.120 0.000 3.859) 3.861 1.591 ( 0.120 0.000 3.859) 3.861 1.643 ( -2.375 0.000 3.980) 4.634 1.643 ( 2.375 0.000 3.980) 4.635 1.831 ( -1.310 0.000 -1.835) 2.254 1.831 ( 1.310 0.000 -1.835) 2.254 2.028 ( -4.006 0.000 1.827) 4.403 2.028 ( 4.006 0.000 1.826) 4.403 2.157 ( -0.698 0.000 1.180) 1.371 2.157 ( 0.698 0.000 1.180) 1.371 2.247 ( -0.586 0.000 2.362) 2.434 2.247 ( 0.586 0.000 2.362) 2.434 2.267 ( -0.313 0.000 0.944) 0.994 2.267 ( 0.314 0.000 0.944) 0.994 2.331 ( -4.960 0.000 1.771) 5.266 2.331 ( 4.960 0.000 1.771) 5.266 2.454 ( -2.941 0.000 4.790) 5.621 2.454 ( 2.941 0.000 4.790) 5.621 2.521 ( -5.101 0.000 -4.598) 6.867 2.521 ( 5.101 0.000 -4.598) 6.868 2.612 ( -4.373 0.000 1.866) 4.755 2.612 ( 4.373 0.000 1.866) 4.755 2.719 ( -2.312 0.000 -2.837) 3.659 2.719 ( 2.312 0.000 -2.836) 3.659 2.827 ( -3.063 0.000 -1.193) 3.287 2.827 ( 3.063 0.000 -1.193) 3.287 2.855 ( -0.314 0.000 0.733) 0.797 2.855 ( 0.314 0.000 0.733) 0.797 2.903 ( -3.996 0.000 -5.746) 6.999 2.903 ( 3.997 0.000 -5.746) 6.999 3.024 ( -1.297 0.000 -2.330) 2.667 3.024 ( 1.298 0.000 -2.330) 2.667 3.063 ( -0.332 0.000 -0.117) 0.352 3.063 ( 0.332 0.000 -0.117) 0.352 3.107 ( -0.093 0.000 -3.531) 3.532 3.107 ( 0.093 0.000 -3.531) 3.532 3.113 ( -0.880 0.000 -1.205) 1.493 3.113 ( 0.880 0.000 -1.206) 1.493 3.439 ( -1.242 0.000 0.138) 1.250 3.439 ( 1.243 0.000 0.138) 1.250 3.468 ( -0.392 0.000 1.201) 1.263 3.468 ( 0.392 0.000 1.201) 1.263 3.534 ( -0.023 0.000 1.258) 1.259 3.534 ( 0.023 0.000 1.258) 1.259 3.545 ( -1.276 0.000 2.187) 2.532 3.545 ( 1.276 0.000 2.187) 2.532 3.723 ( -3.258 0.000 0.628) 3.318 3.723 ( 3.258 0.000 0.629) 3.318 3.888 ( -0.146 0.000 3.571) 3.574 3.888 ( 0.146 0.000 3.571) 3.574 4.030 ( -3.487 0.000 2.054) 4.047 4.030 ( 3.487 0.000 2.054) 4.047 4.147 ( -0.710 0.000 -3.834) 3.899 4.147 ( 0.710 0.000 -3.834) 3.899 4.415 ( -1.401 0.000 4.808) 5.008 4.415 ( 1.402 0.000 4.808) 5.008 4.454 ( -1.765 0.000 3.681) 4.082 4.454 ( 1.765 0.000 3.681) 4.082 4.743 ( -3.407 0.000 8.676) 9.321 4.743 ( 3.407 0.000 8.676) 9.321 4.779 ( -0.496 0.000 5.409) 5.431 4.779 ( 0.497 0.000 5.408) 5.431 4.809 ( -2.456 0.000 4.109) 4.787 4.809 ( 2.456 0.000 4.109) 4.787 4.980 ( -0.260 0.000 5.303) 5.310 4.980 ( 0.260 0.000 5.303) 5.310 5.000 ( -0.250 0.000 6.164) 6.169 5.000 ( 0.250 0.000 6.164) 6.169 5.380 ( -2.388 0.000 -1.539) 2.841 5.380 ( 2.388 0.000 -1.539) 2.841 5.537 ( -0.420 0.000 2.926) 2.956 5.537 ( 0.420 0.000 2.926) 2.956 5.550 ( -0.964 0.000 2.969) 3.122 5.550 ( 0.965 0.000 2.969) 3.121 5.579 ( -2.184 0.000 6.278) 6.647 5.579 ( 2.184 0.000 6.278) 6.647 5.773 ( -3.169 0.000 0.734) 3.253 5.773 ( 3.170 0.000 0.734) 3.254 5.820 ( -5.382 0.000 2.923) 6.124 5.820 ( 5.382 0.000 2.923) 6.124 6.121 ( -2.424 0.000 2.515) 3.493 6.121 ( 2.424 0.000 2.515) 3.493 6.424 ( -7.281 0.000 2.533) 7.709 6.424 ( 7.281 0.000 2.533) 7.709 6.621 ( -1.798 0.000 -2.130) 2.788 6.621 ( 1.798 0.000 -2.130) 2.788 6.790 ( -0.674 0.000 1.805) 1.926 6.790 ( 0.674 0.000 1.805) 1.926 6.846 ( -1.233 0.000 0.490) 1.327 6.846 ( 1.233 0.000 0.490) 1.327 ======================= Grid point 106 (28/42) ======================= q-point: ( 0.25 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.663 0.663 -0.373) 1.009 0.995 ( -0.295 -0.295 0.926) 1.016 1.000 ( -0.483 -0.483 -1.247) 1.422 1.014 ( -0.447 -0.447 -2.610) 2.686 1.082 ( 0.385 0.385 1.559) 1.651 1.096 ( 0.881 0.881 2.366) 2.674 1.160 ( -1.353 -1.353 1.239) 2.280 1.182 ( -3.236 -3.236 3.408) 5.706 1.204 ( 2.396 2.396 2.129) 4.001 1.259 ( 1.672 1.672 3.446) 4.179 1.343 ( -0.654 -0.654 2.696) 2.850 1.373 ( 2.117 2.117 -0.282) 3.007 1.382 ( -1.452 -1.452 0.084) 2.055 1.383 ( -0.388 -0.388 -1.930) 2.006 1.422 ( -1.412 -1.412 0.084) 1.998 1.427 ( 0.007 0.007 4.511) 4.511 1.465 ( -0.975 -0.975 3.090) 3.384 1.480 ( -0.629 -0.629 2.733) 2.874 1.489 ( -1.204 -1.204 0.950) 1.949 1.615 ( 3.754 3.754 3.875) 6.573 1.636 ( -5.924 -5.924 2.267) 8.679 1.659 ( 2.472 2.472 1.984) 4.019 1.843 ( 2.615 2.615 -1.396) 3.953 1.923 ( 1.418 1.418 2.056) 2.872 1.948 ( 1.756 1.756 -1.597) 2.953 2.080 ( -2.119 -2.119 2.390) 3.833 2.148 ( -0.601 -0.601 0.591) 1.035 2.172 ( -1.451 -1.451 1.224) 2.390 2.215 ( 0.983 0.983 3.831) 4.075 2.246 ( -0.320 -0.320 1.358) 1.432 2.250 ( -0.220 -0.220 2.082) 2.105 2.259 ( -0.143 -0.143 1.409) 1.423 2.287 ( -0.089 -0.089 2.411) 2.414 2.399 ( -4.040 -4.040 0.959) 5.793 2.432 ( 1.735 1.735 4.849) 5.434 2.452 ( 3.839 3.839 -4.209) 6.869 2.501 ( 0.064 0.064 1.631) 1.634 2.547 ( 0.855 0.855 2.324) 2.619 2.619 ( -1.356 -1.356 -2.937) 3.507 2.673 ( 1.054 1.054 -1.889) 2.406 2.674 ( -2.785 -2.785 -0.042) 3.939 2.721 ( 0.003 0.003 -1.880) 1.880 2.769 ( -0.666 -0.666 -2.438) 2.614 2.827 ( -0.803 -0.803 -0.758) 1.365 2.859 ( 1.172 1.172 1.473) 2.217 2.868 ( 3.339 3.339 -4.859) 6.775 2.905 ( 2.996 2.996 -0.700) 4.295 2.969 ( -0.336 -0.336 -0.285) 0.554 2.989 ( -0.611 -0.611 -6.153) 6.213 3.001 ( 1.203 1.203 -1.836) 2.503 3.064 ( -0.060 -0.060 -1.612) 1.615 3.066 ( -0.138 -0.138 -3.259) 3.265 3.107 ( -1.183 -1.183 -1.772) 2.437 3.111 ( 0.333 0.333 -2.402) 2.448 3.127 ( -1.022 -1.022 -1.621) 2.172 3.139 ( -0.404 -0.404 -1.420) 1.530 3.400 ( 1.038 1.038 0.147) 1.475 3.433 ( 0.493 0.493 -1.218) 1.403 3.457 ( 1.569 1.569 0.539) 2.283 3.471 ( 0.002 0.002 3.495) 3.495 3.529 ( -1.089 -1.089 4.113) 4.392 3.536 ( -1.993 -1.993 1.095) 3.024 3.553 ( -1.114 -1.114 2.198) 2.705 3.598 ( -0.491 -0.491 -0.608) 0.923 3.667 ( 0.934 0.934 0.366) 1.371 3.766 ( -2.610 -2.610 1.251) 3.898 3.875 ( 0.041 0.041 3.127) 3.127 3.885 ( 0.005 0.005 3.775) 3.775 3.988 ( 2.431 2.431 2.080) 4.019 4.076 ( -1.481 -1.481 2.021) 2.910 4.140 ( 0.751 0.751 -3.162) 3.336 4.159 ( -0.116 -0.116 -4.325) 4.328 4.345 ( -0.545 -0.545 4.552) 4.617 4.413 ( -3.389 -3.389 4.652) 6.679 4.459 ( 3.948 3.948 3.697) 6.696 4.548 ( 1.265 1.265 2.205) 2.839 4.640 ( 0.530 0.530 10.459) 10.486 4.763 ( -3.077 -3.077 6.146) 7.530 4.767 ( 2.151 2.151 6.687) 7.346 4.787 ( 1.365 1.365 4.369) 4.777 4.813 ( -0.594 -0.594 3.535) 3.634 4.877 ( -0.915 -0.915 7.014) 7.132 4.960 ( 1.065 1.065 6.058) 6.243 4.964 ( 1.377 1.377 5.624) 5.952 5.012 ( -0.861 -0.861 5.778) 5.905 5.015 ( -0.656 -0.656 5.601) 5.678 5.351 ( 1.129 1.129 -2.351) 2.842 5.424 ( -1.042 -1.042 0.366) 1.519 5.490 ( -0.663 -0.663 1.367) 1.658 5.538 ( 0.653 0.653 2.867) 3.013 5.538 ( 0.527 0.527 6.339) 6.383 5.551 ( -1.469 -1.469 2.650) 3.368 5.571 ( -0.107 -0.107 2.629) 2.634 5.608 ( -1.472 -1.472 6.456) 6.784 5.695 ( 0.113 0.113 2.277) 2.282 5.777 ( -3.868 -3.868 1.518) 5.677 5.806 ( 4.694 4.694 1.962) 6.922 5.952 ( -1.017 -1.017 2.133) 2.573 6.086 ( 1.422 1.422 3.358) 3.915 6.154 ( -1.123 -1.123 2.296) 2.792 6.310 ( 3.386 3.386 2.170) 5.258 6.503 ( -4.744 -4.744 1.425) 6.859 6.602 ( 1.188 1.188 -3.174) 3.591 6.656 ( -0.490 -0.490 1.587) 1.732 6.761 ( 0.236 0.236 -0.133) 0.360 6.787 ( -0.916 -0.916 0.787) 1.516 6.839 ( 1.636 1.636 1.990) 3.052 6.866 ( 0.505 0.505 0.372) 0.805 ======================= Grid point 107 (29/42) ======================= q-point: (-0.50 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.911 0.241 -0.501) 1.068 0.978 ( 0.911 0.241 -0.501) 1.068 1.004 ( -0.460 -0.871 -2.150) 2.364 1.004 ( 0.460 -0.871 -2.150) 2.364 1.097 ( -0.990 0.995 2.023) 2.463 1.097 ( 0.991 0.995 2.023) 2.463 1.142 ( -0.093 -1.455 2.526) 2.917 1.142 ( 0.093 -1.455 2.526) 2.917 1.267 ( -2.808 2.240 2.623) 4.448 1.267 ( 2.808 2.240 2.624) 4.448 1.323 ( -1.677 1.708 2.082) 3.173 1.323 ( 1.678 1.708 2.082) 3.173 1.401 ( -0.712 -1.216 -0.644) 1.550 1.401 ( 0.712 -1.217 -0.644) 1.550 1.434 ( -2.056 0.016 1.719) 2.680 1.434 ( 2.057 0.015 1.719) 2.681 1.444 ( -2.122 -1.891 0.859) 2.969 1.444 ( 2.121 -1.892 0.860) 2.969 1.527 ( -4.348 -5.200 3.300) 7.539 1.527 ( 4.348 -5.200 3.300) 7.539 1.673 ( -1.421 2.844 2.494) 4.041 1.673 ( 1.421 2.844 2.494) 4.041 1.895 ( -2.360 4.570 -0.638) 5.183 1.895 ( 2.360 4.570 -0.638) 5.183 2.020 ( -3.707 -1.045 1.410) 4.101 2.020 ( 3.707 -1.045 1.410) 4.101 2.149 ( -0.668 -0.684 1.263) 1.584 2.149 ( 0.668 -0.685 1.263) 1.584 2.238 ( -0.621 -0.489 2.470) 2.593 2.238 ( 0.621 -0.489 2.470) 2.593 2.254 ( -0.343 -0.893 1.376) 1.676 2.254 ( 0.343 -0.894 1.376) 1.676 2.309 ( -3.418 -2.060 2.020) 4.473 2.309 ( 3.418 -2.060 2.020) 4.473 2.478 ( -2.185 2.181 2.700) 4.101 2.478 ( 2.185 2.181 2.700) 4.101 2.539 ( -3.982 1.605 -5.217) 6.756 2.539 ( 3.982 1.605 -5.217) 6.756 2.608 ( -2.888 -0.467 2.747) 4.013 2.608 ( 2.888 -0.467 2.747) 4.013 2.705 ( -1.912 -1.537 -2.512) 3.512 2.705 ( 1.912 -1.537 -2.512) 3.512 2.792 ( -2.392 -1.943 -0.488) 3.120 2.792 ( 2.392 -1.943 -0.488) 3.120 2.892 ( -1.806 3.153 0.502) 3.668 2.892 ( 1.806 3.153 0.502) 3.668 2.945 ( -3.009 2.909 -5.413) 6.842 2.945 ( 3.010 2.909 -5.413) 6.843 3.022 ( -3.138 -1.175 -0.675) 3.419 3.022 ( 3.139 -1.175 -0.675) 3.419 3.047 ( -1.043 -0.921 -1.395) 1.970 3.047 ( 1.043 -0.921 -1.395) 1.970 3.103 ( -1.057 0.330 -3.098) 3.290 3.103 ( 1.057 0.330 -3.098) 3.290 3.126 ( -0.925 0.521 -2.074) 2.330 3.126 ( 0.925 0.521 -2.074) 2.330 3.432 ( -1.438 -0.211 -0.122) 1.458 3.432 ( 1.438 -0.211 -0.122) 1.459 3.471 ( -0.398 -0.479 1.775) 1.881 3.471 ( 0.398 -0.479 1.775) 1.881 3.507 ( -0.482 -1.488 3.242) 3.599 3.507 ( 0.482 -1.488 3.242) 3.599 3.566 ( -1.850 1.412 0.472) 2.375 3.566 ( 1.850 1.412 0.472) 2.375 3.709 ( -2.829 -1.308 0.780) 3.212 3.709 ( 2.829 -1.308 0.780) 3.212 3.881 ( -0.357 -0.450 3.318) 3.368 3.881 ( 0.357 -0.450 3.318) 3.368 4.036 ( -2.383 0.486 2.024) 3.164 4.036 ( 2.383 0.486 2.024) 3.164 4.154 ( -0.460 0.555 -3.619) 3.690 4.154 ( 0.460 0.555 -3.619) 3.690 4.359 ( -1.890 -2.695 4.807) 5.826 4.359 ( 1.891 -2.695 4.807) 5.826 4.527 ( -2.689 4.360 3.474) 6.189 4.527 ( 2.689 4.359 3.474) 6.189 4.692 ( -3.782 -3.177 8.161) 9.540 4.692 ( 3.783 -3.178 8.161) 9.540 4.795 ( -1.094 0.077 4.271) 4.409 4.795 ( 1.094 0.077 4.271) 4.409 4.838 ( -2.824 2.452 6.191) 7.233 4.838 ( 2.824 2.452 6.191) 7.233 4.984 ( -0.862 0.295 5.798) 5.869 4.984 ( 0.862 0.295 5.798) 5.869 4.997 ( -0.771 -0.189 6.000) 6.052 4.997 ( 0.771 -0.189 6.000) 6.052 5.386 ( -2.223 0.581 -1.237) 2.610 5.386 ( 2.224 0.580 -1.237) 2.610 5.510 ( -2.097 -2.672 1.568) 3.741 5.510 ( 2.097 -2.672 1.568) 3.741 5.547 ( -0.139 0.273 4.560) 4.571 5.547 ( 0.139 0.273 4.561) 4.571 5.578 ( -1.194 -0.381 4.756) 4.919 5.578 ( 1.194 -0.381 4.756) 4.919 5.717 ( -2.049 -2.265 1.932) 3.614 5.717 ( 2.049 -2.265 1.931) 3.614 5.896 ( -4.094 4.036 1.892) 6.052 5.896 ( 4.095 4.036 1.891) 6.053 6.122 ( -1.913 0.074 2.493) 3.143 6.122 ( 1.913 0.074 2.493) 3.143 6.400 ( -5.300 -1.878 1.525) 5.826 6.400 ( 5.300 -1.878 1.525) 5.826 6.632 ( -1.617 0.873 -0.210) 1.850 6.632 ( 1.617 0.873 -0.210) 1.850 6.771 ( -0.714 -1.237 -0.348) 1.470 6.771 ( 0.714 -1.237 -0.347) 1.470 6.865 ( -0.741 1.224 1.900) 2.378 6.865 ( 0.741 1.224 1.900) 2.379 ======================= Grid point 114 (30/42) ======================= q-point: (-0.50 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 0.000 0.165) 0.165 0.986 ( 0.001 0.001 0.165) 0.165 0.989 ( -0.000 -0.000 -3.461) 3.461 0.989 ( 0.000 0.000 -3.461) 3.461 1.112 ( -0.001 -0.001 4.645) 4.645 1.112 ( 0.000 0.000 4.645) 4.645 1.120 ( 0.000 0.000 -0.037) 0.037 1.120 ( 0.001 0.001 -0.037) 0.037 1.320 ( -0.000 -0.000 2.877) 2.877 1.320 ( 0.001 0.001 2.877) 2.877 1.336 ( -0.000 -0.000 1.303) 1.303 1.336 ( -0.000 -0.000 1.303) 1.303 1.392 ( 0.000 0.000 -1.110) 1.110 1.392 ( 0.002 0.002 -1.109) 1.109 1.397 ( -0.001 -0.001 -0.120) 0.120 1.397 ( -0.000 -0.000 -0.120) 0.120 1.445 ( 0.000 0.000 5.935) 5.935 1.445 ( 0.000 0.000 5.935) 5.935 1.462 ( -0.000 -0.000 1.125) 1.125 1.462 ( 0.000 0.000 1.125) 1.125 1.708 ( -0.000 -0.000 1.434) 1.434 1.708 ( 0.000 0.000 1.434) 1.434 1.961 ( -0.000 -0.000 2.369) 2.369 1.961 ( 0.000 0.000 2.369) 2.369 1.992 ( 0.000 0.000 -1.492) 1.492 1.992 ( 0.000 0.000 -1.492) 1.492 2.140 ( 0.000 0.000 1.390) 1.390 2.140 ( 0.000 0.000 1.390) 1.390 2.239 ( -0.000 -0.000 3.292) 3.292 2.239 ( 0.000 0.000 3.292) 3.292 2.242 ( -0.000 -0.000 1.786) 1.786 2.242 ( 0.000 0.000 1.786) 1.786 2.278 ( 0.000 0.000 1.587) 1.587 2.278 ( -0.000 -0.000 1.587) 1.587 2.508 ( 0.000 0.000 -0.746) 0.746 2.508 ( 0.000 0.000 -0.746) 0.746 2.567 ( -0.000 -0.000 -6.146) 6.146 2.567 ( 0.000 0.000 -6.146) 6.146 2.597 ( -0.000 -0.000 5.212) 5.212 2.597 ( 0.000 0.000 5.212) 5.212 2.679 ( -0.000 -0.000 -1.869) 1.869 2.679 ( 0.000 0.000 -1.869) 1.869 2.773 ( 0.000 0.000 0.249) 0.249 2.773 ( 0.000 0.000 0.249) 0.249 2.946 ( 0.000 0.000 -0.235) 0.235 2.946 ( 0.000 0.000 -0.235) 0.235 2.979 ( -0.001 -0.001 0.145) 0.145 2.979 ( 0.000 0.000 0.145) 0.145 2.991 ( 0.000 0.000 -5.021) 5.021 2.991 ( 0.001 0.001 -5.021) 5.021 3.035 ( -0.000 -0.000 -1.966) 1.966 3.035 ( 0.000 0.000 -1.966) 1.966 3.111 ( -0.000 -0.000 -2.863) 2.863 3.111 ( 0.000 0.000 -2.863) 2.863 3.131 ( 0.000 0.000 -2.251) 2.251 3.131 ( 0.000 0.000 -2.251) 2.251 3.443 ( -0.007 -0.007 -1.241) 1.241 3.443 ( 0.000 0.000 -1.241) 1.241 3.443 ( 0.000 0.000 2.167) 2.167 3.443 ( 0.007 0.007 2.166) 2.166 3.496 ( 0.000 0.000 5.234) 5.234 3.496 ( 0.000 0.000 5.234) 5.234 3.586 ( -0.000 -0.000 -0.284) 0.284 3.586 ( 0.000 0.000 -0.284) 0.284 3.689 ( 0.000 0.000 1.026) 1.026 3.689 ( 0.000 0.000 1.026) 1.026 3.876 ( 0.000 0.000 3.090) 3.090 3.876 ( 0.000 0.000 3.090) 3.090 4.042 ( 0.000 0.000 1.942) 1.942 4.042 ( 0.000 0.000 1.942) 1.942 4.161 ( 0.000 0.000 -3.441) 3.441 4.161 ( 0.000 0.000 -3.441) 3.441 4.331 ( 0.000 0.000 5.019) 5.019 4.331 ( 0.000 0.000 5.019) 5.019 4.589 ( -0.000 -0.000 0.862) 0.862 4.589 ( 0.001 0.001 0.862) 0.862 4.643 ( -0.000 -0.000 10.512) 10.512 4.643 ( -0.000 -0.000 10.512) 10.512 4.794 ( -0.000 -0.000 4.228) 4.228 4.794 ( 0.000 0.000 4.228) 4.228 4.867 ( 0.000 0.000 6.640) 6.640 4.867 ( 0.000 0.000 6.640) 6.640 4.985 ( 0.000 0.000 6.279) 6.279 4.985 ( 0.000 0.000 6.280) 6.280 4.997 ( 0.000 0.000 5.790) 5.790 4.997 ( 0.000 0.000 5.790) 5.790 5.398 ( 0.000 0.000 -0.447) 0.447 5.398 ( 0.000 0.000 -0.447) 0.447 5.471 ( 0.000 0.000 0.089) 0.089 5.471 ( 0.000 0.000 0.089) 0.089 5.553 ( 0.000 0.000 6.149) 6.149 5.553 ( 0.000 0.000 6.149) 6.149 5.570 ( -0.000 -0.000 2.838) 2.838 5.570 ( 0.000 0.000 2.838) 2.838 5.697 ( 0.000 0.000 2.342) 2.342 5.697 ( 0.000 0.000 2.342) 2.342 5.940 ( 0.000 0.000 1.648) 1.648 5.940 ( 0.000 0.000 1.648) 1.648 6.123 ( -0.000 -0.000 2.478) 2.478 6.123 ( 0.000 0.000 2.478) 2.478 6.376 ( 0.000 0.000 0.783) 0.783 6.376 ( 0.000 0.000 0.783) 0.783 6.643 ( 0.000 0.000 1.690) 1.690 6.643 ( 0.000 0.000 1.690) 1.690 6.757 ( -0.000 -0.000 -2.005) 2.005 6.757 ( 0.000 0.000 -2.005) 2.005 6.878 ( 0.000 0.000 2.563) 2.563 6.878 ( 0.000 0.000 2.563) 2.563 ======================= Grid point 125 (31/42) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.000 0.000 -7.251) 7.251 0.892 ( 0.000 0.000 -7.251) 7.251 0.962 ( -0.000 0.000 1.253) 1.253 1.032 ( 0.000 0.000 0.018) 0.018 1.127 ( 0.000 0.000 1.308) 1.308 1.127 ( 0.000 0.000 1.308) 1.308 1.171 ( 0.000 0.000 -4.482) 4.482 1.178 ( 0.000 0.000 1.267) 1.267 1.224 ( 0.000 0.000 -5.476) 5.476 1.316 ( -0.000 -0.000 3.451) 3.451 1.316 ( -0.000 0.000 3.451) 3.451 1.429 ( 0.000 0.000 -5.201) 5.201 1.442 ( 0.000 0.000 1.717) 1.717 1.442 ( -0.000 -0.000 1.717) 1.717 1.502 ( -0.000 -0.000 2.790) 2.790 1.502 ( 0.000 0.000 2.790) 2.790 1.504 ( 0.000 0.000 3.378) 3.378 1.510 ( 0.000 0.000 6.113) 6.113 1.608 ( 0.000 0.000 6.666) 6.666 1.608 ( 0.000 0.000 6.666) 6.666 1.619 ( 0.000 0.000 1.947) 1.947 1.811 ( 0.000 0.000 -0.484) 0.484 1.877 ( -0.000 0.000 -0.320) 0.320 1.877 ( 0.000 0.000 -0.320) 0.320 1.899 ( 0.000 -0.000 6.642) 6.642 2.128 ( -0.000 -0.000 -1.265) 1.265 2.158 ( 0.000 0.000 -0.521) 0.521 2.220 ( 0.000 0.000 -1.271) 1.271 2.266 ( -0.000 -0.000 0.731) 0.731 2.266 ( 0.000 0.000 0.731) 0.731 2.276 ( 0.000 -0.000 4.275) 4.275 2.310 ( -0.000 -0.000 0.011) 0.011 2.346 ( 0.000 0.000 4.048) 4.048 2.346 ( 0.000 -0.000 4.048) 4.048 2.489 ( 0.000 0.000 3.137) 3.137 2.499 ( -0.000 -0.000 -2.588) 2.588 2.561 ( 0.000 0.000 -2.501) 2.501 2.567 ( 0.000 0.000 0.515) 0.515 2.567 ( 0.000 0.000 0.515) 0.515 2.608 ( 0.000 0.000 -1.328) 1.328 2.671 ( 0.000 0.000 -3.824) 3.824 2.671 ( 0.000 0.000 -3.824) 3.824 2.706 ( 0.000 -0.000 -3.569) 3.569 2.731 ( 0.000 0.000 -2.871) 2.871 2.738 ( 0.000 0.000 -3.564) 3.564 2.738 ( 0.000 0.000 -3.564) 3.564 2.854 ( 0.000 0.000 -3.406) 3.406 2.883 ( 0.000 0.000 -6.980) 6.980 2.932 ( 0.000 0.000 -2.237) 2.237 2.969 ( 0.000 0.000 -2.250) 2.250 3.011 ( -0.000 0.000 -0.928) 0.928 3.011 ( 0.000 -0.000 -0.928) 0.928 3.038 ( 0.000 0.000 -3.553) 3.553 3.038 ( 0.000 0.000 -3.553) 3.553 3.137 ( -0.000 -0.000 -2.808) 2.808 3.137 ( -0.000 -0.000 -2.808) 2.808 3.383 ( 0.000 0.000 3.015) 3.015 3.419 ( 0.000 0.000 1.113) 1.113 3.419 ( 0.000 0.000 1.113) 1.113 3.543 ( -0.000 0.000 1.641) 1.641 3.587 ( 0.000 0.000 -0.802) 0.802 3.587 ( 0.000 0.000 -0.802) 0.802 3.638 ( -0.000 0.000 4.965) 4.965 3.649 ( 0.000 0.000 2.414) 2.414 3.670 ( 0.000 0.000 3.812) 3.812 3.879 ( 0.000 0.000 -0.136) 0.136 3.913 ( 0.000 -0.000 1.047) 1.047 3.913 ( -0.000 0.000 1.047) 1.047 3.917 ( 0.000 0.000 -1.223) 1.223 4.040 ( 0.000 0.000 -5.049) 5.049 4.082 ( 0.000 0.000 -2.261) 2.261 4.131 ( -0.000 -0.000 -0.541) 0.541 4.421 ( 0.000 0.000 2.205) 2.205 4.421 ( -0.000 -0.000 2.205) 2.205 4.537 ( 0.000 0.000 -0.512) 0.512 4.537 ( 0.000 0.000 -0.512) 0.512 4.793 ( -0.000 0.000 8.991) 8.991 4.854 ( -0.000 0.000 5.095) 5.095 4.863 ( -0.000 0.000 4.103) 4.103 4.876 ( -0.000 -0.000 2.018) 2.018 4.893 ( 0.000 0.000 2.310) 2.310 5.018 ( 0.000 0.000 3.599) 3.599 5.018 ( 0.000 0.000 3.599) 3.599 5.100 ( 0.000 0.000 8.840) 8.840 5.119 ( 0.000 0.000 3.429) 3.429 5.119 ( 0.000 -0.000 3.429) 3.429 5.242 ( -0.000 0.000 -5.447) 5.447 5.484 ( 0.000 0.000 -0.376) 0.376 5.538 ( 0.000 0.000 1.073) 1.073 5.538 ( 0.000 0.000 1.073) 1.073 5.610 ( 0.000 0.000 1.018) 1.018 5.610 ( 0.000 0.000 1.018) 1.018 5.651 ( 0.000 0.000 -1.515) 1.515 5.658 ( 0.000 0.000 6.240) 6.240 5.689 ( 0.000 0.000 -0.060) 0.060 5.870 ( 0.000 0.000 -0.804) 0.804 5.872 ( -0.000 0.000 8.882) 8.882 6.116 ( 0.000 0.000 2.512) 2.512 6.116 ( -0.000 0.000 2.512) 2.512 6.202 ( -0.000 -0.000 -0.857) 0.857 6.213 ( 0.000 0.000 2.902) 2.902 6.466 ( 0.000 0.000 -5.373) 5.373 6.699 ( 0.000 0.000 1.440) 1.440 6.699 ( 0.000 0.000 1.440) 1.440 6.733 ( -0.000 0.000 1.496) 1.496 6.798 ( 0.000 0.000 -2.190) 2.190 6.837 ( 0.000 0.000 1.090) 1.090 6.837 ( 0.000 0.000 1.090) 1.090 ======================= Grid point 126 (32/42) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.237 0.000 -6.684) 6.688 0.899 ( 0.412 0.000 -6.503) 6.516 0.965 ( 0.518 0.000 0.447) 0.684 1.017 ( -1.354 0.000 -0.214) 1.371 1.116 ( -0.647 0.000 0.901) 1.109 1.121 ( -0.522 0.000 0.571) 0.773 1.162 ( -0.447 0.000 -2.326) 2.369 1.201 ( -1.841 0.000 -3.157) 3.655 1.222 ( 3.739 0.000 0.963) 3.861 1.320 ( 0.046 0.000 2.489) 2.489 1.348 ( 2.365 0.000 0.925) 2.539 1.378 ( -2.997 0.000 0.001) 2.997 1.404 ( -2.596 0.000 3.936) 4.715 1.452 ( -0.616 0.000 -0.599) 0.859 1.478 ( -0.510 0.000 1.669) 1.745 1.478 ( -1.453 0.000 2.496) 2.889 1.495 ( -0.365 0.000 4.282) 4.297 1.517 ( -0.755 0.000 3.605) 3.684 1.636 ( 1.395 0.000 2.836) 3.161 1.637 ( 2.085 0.000 4.282) 4.762 1.667 ( 3.640 0.000 4.350) 5.672 1.778 ( -3.412 0.000 1.934) 3.922 1.818 ( -1.020 0.000 1.508) 1.820 1.857 ( -1.686 0.000 0.534) 1.769 1.983 ( 4.292 0.000 2.898) 5.179 2.111 ( -1.854 0.000 -0.155) 1.861 2.156 ( -0.044 0.000 -0.226) 0.230 2.198 ( -1.783 0.000 -0.547) 1.865 2.266 ( 0.027 0.000 0.227) 0.229 2.268 ( 0.031 0.000 0.858) 0.859 2.284 ( 1.116 0.000 2.806) 3.019 2.301 ( -0.267 0.000 0.694) 0.743 2.345 ( -0.154 0.000 3.413) 3.417 2.379 ( 2.585 0.000 0.629) 2.660 2.449 ( -4.170 0.000 -0.712) 4.230 2.492 ( 0.612 0.000 2.580) 2.652 2.506 ( -2.987 0.000 -2.789) 4.086 2.554 ( -1.311 0.000 0.901) 1.590 2.594 ( 1.251 0.000 -0.922) 1.554 2.643 ( 2.241 0.000 0.632) 2.329 2.673 ( -1.798 0.000 -3.145) 3.623 2.684 ( -0.013 0.000 -3.670) 3.670 2.699 ( 2.900 0.000 -4.298) 5.185 2.727 ( 1.475 0.000 -2.883) 3.239 2.788 ( 3.486 0.000 -3.134) 4.688 2.794 ( 2.003 0.000 -3.741) 4.244 2.847 ( -0.442 0.000 -2.834) 2.869 2.860 ( -2.105 0.000 -5.658) 6.037 2.932 ( 0.817 0.000 -2.465) 2.596 2.956 ( -0.218 0.000 -2.680) 2.689 3.020 ( -0.224 0.000 -2.581) 2.591 3.029 ( 1.110 0.000 -1.268) 1.685 3.040 ( -0.072 0.000 -3.228) 3.228 3.050 ( 1.357 0.000 -2.352) 2.715 3.115 ( -1.892 0.000 -1.939) 2.709 3.120 ( -1.454 0.000 -2.363) 2.775 3.415 ( 2.672 0.000 2.553) 3.696 3.427 ( 0.904 0.000 0.932) 1.298 3.436 ( 1.634 0.000 0.716) 1.784 3.519 ( -1.948 0.000 0.637) 2.049 3.568 ( -1.479 0.000 -0.079) 1.481 3.603 ( 1.091 0.000 1.945) 2.230 3.634 ( -0.469 0.000 4.874) 4.897 3.638 ( -3.045 0.000 3.573) 4.694 3.667 ( 1.897 0.000 0.977) 2.134 3.806 ( -4.366 0.000 0.053) 4.367 3.913 ( 0.060 0.000 0.084) 0.104 3.917 ( -0.011 0.000 -1.366) 1.366 3.980 ( 3.877 0.000 0.589) 3.921 4.052 ( 1.048 0.000 -4.116) 4.247 4.080 ( -0.205 0.000 -2.279) 2.288 4.107 ( -2.199 0.000 -0.175) 2.206 4.439 ( 1.679 0.000 2.028) 2.633 4.445 ( 2.112 0.000 1.685) 2.702 4.520 ( -1.558 0.000 0.318) 1.590 4.525 ( -1.150 0.000 -0.137) 1.158 4.831 ( 3.701 0.000 8.390) 9.170 4.856 ( 0.261 0.000 4.707) 4.714 4.862 ( -0.016 0.000 3.680) 3.680 4.872 ( -0.376 0.000 2.315) 2.345 4.883 ( -0.779 0.000 2.737) 2.846 5.012 ( -1.615 0.000 4.852) 5.114 5.043 ( 2.022 0.000 3.635) 4.159 5.076 ( -1.388 0.000 7.093) 7.228 5.113 ( -0.591 0.000 3.585) 3.633 5.114 ( -0.561 0.000 3.541) 3.586 5.264 ( 2.307 0.000 -4.837) 5.359 5.416 ( -4.687 0.000 -1.875) 5.048 5.555 ( 1.564 0.000 1.570) 2.216 5.570 ( 1.563 0.000 2.209) 2.706 5.605 ( -0.459 0.000 1.206) 1.290 5.612 ( 0.025 0.000 1.781) 1.781 5.653 ( 0.131 0.000 3.687) 3.690 5.690 ( -0.110 0.000 0.345) 0.362 5.692 ( 3.296 0.000 -0.432) 3.325 5.838 ( -3.012 0.000 -0.654) 3.083 5.871 ( 0.214 0.000 8.038) 8.041 6.005 ( -6.588 0.000 3.191) 7.320 6.119 ( 0.581 0.000 1.074) 1.221 6.182 ( -1.786 0.000 -0.808) 1.961 6.329 ( 7.339 0.000 2.473) 7.744 6.500 ( 3.105 0.000 -4.170) 5.199 6.599 ( -6.226 0.000 1.623) 6.434 6.654 ( -3.697 0.000 -0.398) 3.718 6.799 ( 2.415 0.000 1.280) 2.733 6.806 ( 0.598 0.000 -0.098) 0.606 6.844 ( 0.919 0.000 1.177) 1.494 6.857 ( 1.264 0.000 0.746) 1.468 ======================= Grid point 127 (33/42) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.235 0.000 -5.851) 5.855 0.900 ( 0.235 0.000 -5.851) 5.855 0.986 ( -1.527 0.000 -0.464) 1.596 0.986 ( 1.527 0.000 -0.464) 1.596 1.112 ( -0.261 0.000 0.218) 0.340 1.112 ( 0.261 0.000 0.218) 0.340 1.168 ( -1.140 0.000 -1.324) 1.748 1.168 ( 1.140 0.000 -1.324) 1.748 1.300 ( -3.373 0.000 0.961) 3.508 1.300 ( 3.373 0.000 0.961) 3.508 1.342 ( -0.843 0.000 2.118) 2.279 1.342 ( 0.843 0.000 2.118) 2.280 1.423 ( -2.477 0.000 0.379) 2.506 1.423 ( 2.477 0.000 0.379) 2.506 1.467 ( -0.344 0.000 2.341) 2.367 1.467 ( 0.345 0.000 2.341) 2.367 1.497 ( -0.707 0.000 3.614) 3.682 1.497 ( 0.707 0.000 3.614) 3.682 1.655 ( -0.367 0.000 1.902) 1.937 1.655 ( 0.367 0.000 1.902) 1.937 1.724 ( -2.182 0.000 3.667) 4.267 1.724 ( 2.182 0.000 3.667) 4.267 1.824 ( -1.316 0.000 1.511) 2.004 1.824 ( 1.316 0.000 1.511) 2.004 2.058 ( -3.330 0.000 1.592) 3.691 2.058 ( 3.330 0.000 1.592) 3.691 2.166 ( -1.154 0.000 -0.209) 1.173 2.166 ( 1.154 0.000 -0.209) 1.173 2.267 ( -0.042 0.000 0.222) 0.226 2.267 ( 0.042 0.000 0.222) 0.226 2.302 ( -0.075 0.000 1.543) 1.545 2.302 ( 0.075 0.000 1.543) 1.545 2.366 ( -3.035 0.000 1.729) 3.493 2.366 ( 3.035 0.000 1.729) 3.493 2.441 ( -3.267 0.000 -2.812) 4.310 2.441 ( 3.267 0.000 -2.812) 4.310 2.521 ( -1.857 0.000 1.666) 2.495 2.521 ( 1.857 0.000 1.666) 2.495 2.632 ( -2.249 0.000 -0.239) 2.261 2.632 ( 2.249 0.000 -0.239) 2.261 2.673 ( -0.984 0.000 -1.481) 1.778 2.673 ( 0.984 0.000 -1.481) 1.778 2.752 ( -0.957 0.000 -6.073) 6.147 2.752 ( 0.957 0.000 -6.073) 6.147 2.809 ( -1.275 0.000 -2.622) 2.916 2.809 ( 1.275 0.000 -2.622) 2.916 2.837 ( -0.679 0.000 -2.388) 2.482 2.837 ( 0.679 0.000 -2.388) 2.482 2.961 ( -0.703 0.000 -3.429) 3.501 2.961 ( 0.703 0.000 -3.429) 3.501 3.019 ( -1.031 0.000 -3.205) 3.366 3.019 ( 1.031 0.000 -3.205) 3.366 3.055 ( -1.282 0.000 -1.594) 2.045 3.055 ( 1.282 0.000 -1.594) 2.045 3.095 ( -0.682 0.000 -1.336) 1.500 3.095 ( 0.682 0.000 -1.336) 1.500 3.447 ( -0.317 0.000 1.005) 1.054 3.447 ( 0.317 0.000 1.005) 1.054 3.476 ( -2.224 0.000 0.309) 2.245 3.476 ( 2.224 0.000 0.309) 2.245 3.570 ( -2.686 0.000 2.472) 3.651 3.570 ( 2.686 0.000 2.472) 3.651 3.621 ( -0.752 0.000 4.281) 4.346 3.621 ( 0.752 0.000 4.281) 4.346 3.724 ( -3.725 0.000 -0.186) 3.730 3.724 ( 3.725 0.000 -0.186) 3.730 3.916 ( -0.145 0.000 -1.082) 1.092 3.916 ( 0.145 0.000 -1.082) 1.092 4.052 ( -3.262 0.000 0.223) 3.270 4.052 ( 3.262 0.000 0.223) 3.270 4.071 ( -0.693 0.000 -2.745) 2.831 4.071 ( 0.693 0.000 -2.744) 2.830 4.476 ( -1.209 0.000 1.505) 1.930 4.476 ( 1.209 0.000 1.505) 1.931 4.496 ( -1.167 0.000 0.668) 1.345 4.496 ( 1.167 0.000 0.668) 1.345 4.864 ( -0.226 0.000 2.991) 3.000 4.864 ( 0.226 0.000 2.991) 3.000 4.866 ( -0.625 0.000 3.795) 3.846 4.866 ( 0.625 0.000 3.795) 3.846 4.929 ( -5.534 0.000 7.401) 9.241 4.929 ( 5.534 0.000 7.401) 9.241 5.073 ( -0.359 0.000 3.833) 3.850 5.073 ( 0.359 0.000 3.834) 3.850 5.102 ( -0.045 0.000 3.906) 3.906 5.102 ( 0.045 0.000 3.906) 3.906 5.328 ( -3.986 0.000 -3.542) 5.332 5.328 ( 3.986 0.000 -3.542) 5.332 5.590 ( -0.648 0.000 2.385) 2.472 5.590 ( 0.648 0.000 2.385) 2.472 5.594 ( -0.414 0.000 1.780) 1.827 5.594 ( 0.414 0.000 1.780) 1.827 5.674 ( -1.478 0.000 2.518) 2.919 5.674 ( 1.478 0.000 2.518) 2.919 5.765 ( -3.933 0.000 -1.268) 4.132 5.765 ( 3.933 0.000 -1.268) 4.132 5.902 ( -3.407 0.000 5.330) 6.326 5.902 ( 3.407 0.000 5.330) 6.326 6.144 ( -1.820 0.000 -0.399) 1.864 6.144 ( 1.820 0.000 -0.399) 1.864 6.470 ( -6.851 0.000 2.009) 7.140 6.470 ( 6.851 0.000 2.009) 7.140 6.574 ( -4.138 0.000 -2.269) 4.720 6.574 ( 4.139 0.000 -2.269) 4.720 6.815 ( -0.136 0.000 0.839) 0.850 6.815 ( 0.136 0.000 0.839) 0.850 6.866 ( -0.545 0.000 1.130) 1.254 6.866 ( 0.545 0.000 1.130) 1.254 ======================= Grid point 131 (34/42) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.125 0.125 -6.020) 6.023 0.902 ( 0.167 0.167 -6.018) 6.023 0.966 ( 0.246 0.246 -0.124) 0.370 1.005 ( -1.125 -1.125 -0.540) 1.680 1.111 ( -0.497 -0.497 0.114) 0.712 1.115 ( -0.260 -0.260 0.014) 0.368 1.170 ( 0.295 0.295 -1.077) 1.155 1.203 ( -0.455 -0.455 -1.596) 1.721 1.238 ( 2.416 2.416 1.386) 3.687 1.327 ( 0.625 0.625 2.109) 2.286 1.364 ( 1.239 1.239 0.038) 1.753 1.379 ( -0.848 -0.848 -0.884) 1.490 1.388 ( -1.023 -1.023 2.788) 3.141 1.408 ( -2.040 -2.040 4.332) 5.205 1.446 ( -1.876 -1.876 2.110) 3.390 1.463 ( -0.532 -0.532 -0.355) 0.832 1.500 ( -0.255 -0.255 3.048) 3.069 1.542 ( -0.964 -0.964 3.170) 3.450 1.598 ( -0.375 -0.375 7.074) 7.094 1.661 ( 1.663 1.663 0.288) 2.369 1.692 ( 0.963 0.963 0.718) 1.540 1.699 ( -5.030 -5.030 3.814) 8.071 1.843 ( 3.284 3.284 1.638) 4.924 1.933 ( 1.986 1.986 0.140) 2.812 1.982 ( 1.481 1.481 3.686) 4.240 2.102 ( -1.316 -1.316 0.686) 1.984 2.152 ( -0.155 -0.155 -0.114) 0.247 2.183 ( -1.183 -1.183 -0.212) 1.686 2.261 ( -0.245 -0.245 -0.713) 0.793 2.271 ( 0.170 0.170 1.252) 1.275 2.283 ( -1.002 -1.002 0.516) 1.509 2.291 ( 0.724 0.724 3.460) 3.608 2.339 ( -0.851 -0.851 2.216) 2.522 2.402 ( 2.241 2.241 -0.529) 3.212 2.413 ( -2.958 -2.958 0.946) 4.289 2.490 ( -0.635 -0.635 0.401) 0.984 2.506 ( -1.026 -1.026 -0.884) 1.699 2.506 ( -1.082 -1.082 -2.423) 2.866 2.637 ( 0.810 0.810 1.273) 1.713 2.642 ( 0.284 0.284 -1.170) 1.237 2.668 ( -0.794 -0.794 -0.858) 1.413 2.669 ( 0.464 0.464 -2.802) 2.878 2.711 ( 0.797 0.797 -3.681) 3.849 2.747 ( 1.498 1.498 -6.098) 6.456 2.793 ( 1.133 1.133 -2.322) 2.821 2.839 ( 0.035 0.035 -3.610) 3.611 2.869 ( 4.197 4.197 -2.134) 6.307 2.875 ( 0.989 0.989 -4.053) 4.288 2.937 ( 0.811 0.811 -2.616) 2.857 2.955 ( 0.058 0.058 -2.682) 2.683 3.016 ( -0.036 -0.036 -1.617) 1.618 3.017 ( -0.800 -0.800 -2.641) 2.874 3.047 ( 0.104 0.104 -3.089) 3.092 3.066 ( 1.075 1.075 -1.784) 2.344 3.100 ( -1.824 -1.824 -2.058) 3.300 3.105 ( -0.947 -0.947 -2.101) 2.492 3.424 ( 0.679 0.679 1.830) 2.067 3.426 ( 0.591 0.591 0.992) 1.297 3.464 ( 2.222 2.222 0.695) 3.219 3.507 ( -0.858 -0.858 1.123) 1.653 3.583 ( -0.137 -0.137 -0.300) 0.357 3.590 ( 0.020 0.020 2.608) 2.608 3.607 ( -2.788 -2.788 3.328) 5.160 3.629 ( -0.496 -0.496 4.652) 4.705 3.673 ( 0.929 0.929 1.074) 1.696 3.774 ( -2.839 -2.839 -0.111) 4.017 3.915 ( 0.121 0.121 0.475) 0.505 3.918 ( 0.001 0.001 -0.328) 0.328 3.988 ( 1.125 1.125 -2.544) 3.000 4.061 ( -1.661 -1.661 -2.617) 3.516 4.078 ( 1.906 1.906 -1.923) 3.311 4.113 ( 0.237 0.237 -0.049) 0.339 4.415 ( -0.270 -0.270 2.394) 2.425 4.472 ( -2.541 -2.541 1.380) 3.850 4.500 ( 3.063 3.063 0.736) 4.394 4.556 ( 0.821 0.821 -0.865) 1.448 4.824 ( 0.020 0.020 7.269) 7.269 4.862 ( 0.123 0.123 3.479) 3.483 4.863 ( -1.133 -1.133 3.459) 3.812 4.873 ( -0.486 -0.486 2.652) 2.740 4.894 ( 3.086 3.086 5.602) 7.102 5.012 ( -0.768 -0.768 5.625) 5.729 5.057 ( 1.419 1.419 3.584) 4.108 5.080 ( 0.213 0.213 6.053) 6.060 5.107 ( -0.548 -0.548 3.479) 3.565 5.110 ( -0.431 -0.431 3.828) 3.876 5.280 ( 1.834 1.834 -4.605) 5.285 5.408 ( -1.873 -1.873 -1.966) 3.299 5.506 ( -1.300 -1.300 0.518) 1.909 5.590 ( 0.842 0.842 2.222) 2.521 5.591 ( -1.342 -1.342 1.741) 2.576 5.617 ( 0.183 0.183 1.918) 1.936 5.651 ( -1.141 -1.141 3.798) 4.126 5.660 ( -0.699 -0.699 -0.171) 1.003 5.740 ( 2.091 2.091 0.686) 3.036 5.799 ( -2.676 -2.676 0.976) 3.908 5.884 ( 1.657 1.657 6.131) 6.564 5.988 ( -1.697 -1.697 1.597) 2.882 6.138 ( 0.877 0.877 1.897) 2.266 6.172 ( -0.996 -0.996 -0.591) 1.528 6.339 ( 2.047 2.047 0.503) 2.939 6.521 ( -5.337 -5.337 0.367) 7.556 6.545 ( 3.753 3.753 -2.227) 5.756 6.687 ( -0.486 -0.486 1.406) 1.565 6.746 ( -0.723 -0.723 -0.837) 1.322 6.806 ( -1.601 -1.601 0.841) 2.415 6.871 ( 2.360 2.360 1.281) 3.575 6.887 ( 1.499 1.499 1.166) 2.420 ======================= Grid point 132 (35/42) ======================= q-point: (-0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -0.285 -0.032 -5.376) 5.384 0.900 ( 0.285 -0.032 -5.376) 5.384 0.980 ( -1.153 -0.484 -0.799) 1.483 0.980 ( 1.153 -0.484 -0.799) 1.484 1.109 ( -0.246 -0.107 -0.426) 0.503 1.109 ( 0.246 -0.107 -0.426) 0.503 1.182 ( -1.110 0.756 0.177) 1.355 1.182 ( 1.110 0.756 0.177) 1.355 1.304 ( -3.390 1.366 1.294) 3.878 1.304 ( 3.391 1.366 1.294) 3.878 1.360 ( -1.001 0.937 1.067) 1.738 1.360 ( 1.001 0.937 1.068) 1.738 1.400 ( -0.796 -1.374 1.417) 2.128 1.400 ( 0.796 -1.374 1.417) 2.128 1.437 ( -1.707 -2.076 0.915) 2.839 1.437 ( 1.707 -2.076 0.915) 2.839 1.504 ( -1.311 -0.723 3.060) 3.406 1.504 ( 1.311 -0.723 3.060) 3.407 1.622 ( -2.369 -3.310 5.639) 6.954 1.622 ( 2.369 -3.310 5.639) 6.954 1.694 ( -0.876 0.387 -0.685) 1.178 1.694 ( 0.876 0.387 -0.685) 1.178 1.907 ( -2.804 5.222 1.818) 6.200 1.907 ( 2.804 5.222 1.818) 6.200 2.050 ( -3.642 -1.061 1.906) 4.245 2.050 ( 3.642 -1.061 1.906) 4.245 2.160 ( -0.953 -0.495 -0.052) 1.076 2.160 ( 0.954 -0.495 -0.052) 1.076 2.264 ( -0.494 -0.625 -0.448) 0.914 2.264 ( 0.494 -0.625 -0.448) 0.914 2.287 ( -1.079 -0.212 2.100) 2.371 2.287 ( 1.079 -0.212 2.100) 2.371 2.352 ( -2.552 -1.624 2.360) 3.836 2.352 ( 2.552 -1.624 2.360) 3.836 2.455 ( -2.652 0.888 -2.843) 3.988 2.455 ( 2.652 0.888 -2.843) 3.988 2.497 ( -0.314 -0.992 -0.324) 1.090 2.497 ( 0.314 -0.992 -0.324) 1.090 2.648 ( -0.740 0.902 0.286) 1.201 2.648 ( 0.740 0.902 0.285) 1.201 2.660 ( -1.220 -1.310 -1.284) 2.203 2.660 ( 1.220 -1.310 -1.283) 2.202 2.744 ( -1.625 -0.193 -5.040) 5.299 2.744 ( 1.625 -0.193 -5.040) 5.299 2.829 ( -1.736 1.690 -3.381) 4.159 2.829 ( 1.736 1.690 -3.381) 4.159 2.889 ( -1.326 4.059 -1.738) 4.611 2.889 ( 1.326 4.059 -1.738) 4.611 2.970 ( -0.636 0.330 -3.358) 3.433 2.970 ( 0.636 0.330 -3.358) 3.433 3.016 ( -1.291 -1.155 -1.803) 2.500 3.016 ( 1.291 -1.155 -1.803) 2.500 3.045 ( -1.324 0.152 -2.447) 2.786 3.045 ( 1.324 0.152 -2.447) 2.786 3.090 ( -0.596 -0.450 -1.776) 1.927 3.090 ( 0.596 -0.450 -1.776) 1.927 3.435 ( -0.405 -0.486 0.625) 0.889 3.435 ( 0.405 -0.486 0.625) 0.889 3.502 ( -0.487 1.147 1.659) 2.075 3.502 ( 0.487 1.147 1.659) 2.075 3.559 ( -0.457 -0.310 1.737) 1.823 3.559 ( 0.457 -0.310 1.737) 1.823 3.614 ( -1.033 -0.771 3.765) 3.980 3.614 ( 1.033 -0.771 3.765) 3.980 3.712 ( -2.957 -1.043 0.088) 3.137 3.712 ( 2.958 -1.043 0.088) 3.137 3.917 ( -0.085 0.152 0.088) 0.195 3.917 ( 0.085 0.152 0.088) 0.195 4.022 ( -2.068 -1.339 -3.076) 3.941 4.022 ( 2.068 -1.339 -3.076) 3.941 4.108 ( -0.890 1.873 -0.439) 2.120 4.108 ( 0.890 1.873 -0.439) 2.120 4.429 ( -1.591 -2.110 2.200) 3.439 4.429 ( 1.591 -2.110 2.200) 3.439 4.549 ( -1.583 2.681 -0.458) 3.147 4.549 ( 1.583 2.681 -0.458) 3.147 4.837 ( -1.208 -1.678 5.531) 5.905 4.837 ( 1.208 -1.678 5.531) 5.905 4.866 ( -0.279 -0.011 2.997) 3.010 4.866 ( 0.279 -0.011 2.997) 3.010 4.965 ( -3.619 2.452 6.141) 7.538 4.965 ( 3.619 2.452 6.141) 7.538 5.083 ( -0.658 0.708 3.887) 4.005 5.083 ( 0.658 0.708 3.887) 4.005 5.098 ( -0.366 -0.305 4.048) 4.075 5.098 ( 0.366 -0.305 4.048) 4.075 5.339 ( -3.881 1.235 -3.298) 5.241 5.339 ( 3.881 1.235 -3.298) 5.241 5.540 ( -3.399 -4.338 1.383) 5.682 5.540 ( 3.399 -4.338 1.383) 5.682 5.606 ( -0.893 0.688 1.996) 2.292 5.606 ( 0.893 0.688 1.996) 2.292 5.647 ( -0.717 -1.569 1.017) 2.003 5.647 ( 0.717 -1.569 1.017) 2.003 5.765 ( -0.973 -0.180 2.706) 2.882 5.765 ( 0.973 -0.180 2.707) 2.882 5.937 ( -3.210 2.445 2.527) 4.762 5.937 ( 3.211 2.446 2.527) 4.762 6.151 ( -0.836 0.672 0.353) 1.129 6.151 ( 0.836 0.672 0.353) 1.129 6.415 ( -5.085 -3.602 0.008) 6.231 6.415 ( 5.085 -3.602 0.008) 6.231 6.625 ( -4.126 3.488 -0.266) 5.409 6.625 ( 4.126 3.488 -0.266) 5.409 6.772 ( -1.823 -2.881 0.357) 3.427 6.772 ( 1.823 -2.881 0.357) 3.428 6.900 ( -0.400 1.908 1.421) 2.412 6.900 ( 0.400 1.908 1.421) 2.412 ======================= Grid point 139 (36/42) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 0.000 -4.888) 4.888 0.900 ( 0.000 0.000 -4.888) 4.888 0.974 ( 0.000 0.000 -1.086) 1.086 0.974 ( 0.000 0.000 -1.085) 1.085 1.108 ( 0.000 0.000 -0.976) 0.976 1.108 ( 0.000 0.000 -0.976) 0.976 1.187 ( 0.000 0.000 1.928) 1.928 1.187 ( 0.000 0.000 1.928) 1.928 1.346 ( -0.000 -0.000 0.244) 0.244 1.346 ( 0.000 0.000 0.244) 0.244 1.366 ( 0.000 0.000 0.763) 0.763 1.366 ( 0.000 0.000 0.763) 0.763 1.391 ( -0.004 -0.004 2.142) 2.142 1.391 ( 0.001 0.001 2.141) 2.141 1.391 ( 0.000 0.000 0.525) 0.525 1.391 ( 0.003 0.003 0.525) 0.525 1.486 ( 0.000 0.000 1.286) 1.286 1.486 ( 0.000 0.000 1.286) 1.286 1.589 ( 0.000 0.000 7.606) 7.606 1.589 ( 0.000 0.000 7.606) 7.606 1.703 ( 0.000 0.000 -2.065) 2.065 1.703 ( 0.000 0.000 -2.065) 2.065 1.985 ( -0.000 -0.000 0.950) 0.950 1.985 ( 0.000 0.000 0.950) 0.950 2.015 ( 0.000 0.000 2.842) 2.842 2.015 ( 0.000 0.000 2.842) 2.842 2.154 ( 0.000 0.000 0.148) 0.148 2.154 ( 0.000 0.000 0.148) 0.148 2.253 ( 0.000 0.000 -0.797) 0.797 2.253 ( 0.000 0.000 -0.796) 0.796 2.308 ( 0.000 0.000 3.675) 3.675 2.308 ( 0.000 0.000 3.675) 3.675 2.311 ( -0.000 -0.000 1.587) 1.587 2.311 ( 0.000 0.000 1.587) 1.587 2.463 ( 0.000 0.000 -3.355) 3.355 2.463 ( 0.000 0.000 -3.355) 3.355 2.494 ( 0.000 0.000 -1.058) 1.058 2.494 ( 0.000 0.000 -1.058) 1.058 2.639 ( 0.000 0.000 -1.901) 1.901 2.639 ( 0.000 0.000 -1.901) 1.901 2.661 ( 0.000 0.000 1.142) 1.142 2.661 ( 0.000 0.000 1.142) 1.142 2.741 ( 0.000 0.000 -4.345) 4.345 2.741 ( 0.000 0.000 -4.345) 4.345 2.853 ( 0.000 0.000 -3.899) 3.899 2.853 ( 0.000 0.000 -3.899) 3.899 2.965 ( -0.002 -0.002 -1.139) 1.139 2.965 ( -0.000 -0.000 -1.139) 1.139 2.967 ( -0.001 -0.001 -0.941) 0.941 2.967 ( 0.003 0.003 -0.941) 0.941 2.971 ( -0.000 -0.000 -3.572) 3.572 2.971 ( 0.000 0.000 -3.572) 3.572 3.055 ( -0.000 -0.000 -2.550) 2.550 3.055 ( 0.000 0.000 -2.550) 2.550 3.087 ( 0.000 0.000 -2.221) 2.221 3.087 ( 0.000 0.000 -2.221) 2.221 3.432 ( 0.000 0.000 0.245) 0.245 3.432 ( 0.000 0.000 0.246) 0.246 3.501 ( 0.000 0.000 3.457) 3.457 3.501 ( 0.000 0.000 3.457) 3.457 3.582 ( -0.000 -0.000 -0.053) 0.053 3.582 ( 0.000 0.000 -0.053) 0.053 3.590 ( 0.000 0.000 3.646) 3.646 3.590 ( 0.000 0.000 3.646) 3.646 3.698 ( 0.000 0.000 0.629) 0.629 3.698 ( 0.000 0.000 0.629) 0.629 3.919 ( 0.000 0.000 1.319) 1.319 3.919 ( 0.000 0.000 1.319) 1.319 4.008 ( 0.000 0.000 -4.589) 4.589 4.008 ( 0.000 0.000 -4.589) 4.589 4.128 ( 0.000 0.000 -0.005) 0.005 4.128 ( 0.000 0.000 -0.005) 0.005 4.407 ( 0.000 0.000 2.581) 2.581 4.407 ( 0.000 0.000 2.581) 2.581 4.579 ( 0.000 0.000 -1.419) 1.419 4.579 ( 0.000 0.000 -1.419) 1.419 4.818 ( 0.000 0.000 6.552) 6.552 4.818 ( 0.000 0.000 6.553) 6.553 4.866 ( 0.000 0.000 3.013) 3.013 4.866 ( 0.000 0.000 3.013) 3.013 4.995 ( 0.000 0.000 5.891) 5.891 4.995 ( 0.000 0.000 5.891) 5.891 5.089 ( 0.000 0.000 3.399) 3.399 5.089 ( 0.000 0.000 3.399) 3.399 5.096 ( 0.000 0.000 4.425) 4.425 5.096 ( 0.000 0.000 4.425) 4.425 5.366 ( 0.000 0.000 -2.546) 2.546 5.366 ( 0.000 0.000 -2.546) 2.546 5.473 ( 0.000 0.000 0.117) 0.117 5.473 ( 0.000 0.000 0.117) 0.117 5.621 ( -0.001 -0.001 2.116) 2.116 5.621 ( 0.000 0.000 2.116) 2.116 5.624 ( 0.000 0.000 0.855) 0.855 5.624 ( 0.000 0.000 0.855) 0.855 5.762 ( 0.000 0.000 4.075) 4.075 5.762 ( 0.000 0.000 4.075) 4.075 5.965 ( 0.000 0.000 0.951) 0.951 5.965 ( 0.000 0.000 0.951) 0.951 6.161 ( -0.000 -0.000 1.298) 1.298 6.161 ( 0.000 0.000 1.298) 1.298 6.372 ( 0.000 0.000 -1.004) 1.004 6.372 ( 0.000 0.000 -1.004) 1.004 6.675 ( 0.000 0.000 1.381) 1.381 6.675 ( 0.000 0.000 1.381) 1.381 6.730 ( -0.000 -0.000 -0.779) 0.779 6.730 ( 0.000 0.000 -0.779) 0.779 6.920 ( 0.000 0.000 1.581) 1.581 6.920 ( 0.000 0.000 1.581) 1.581 ======================= Grid point 150 (37/42) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 0.000 -3.420) 3.420 0.777 ( 0.000 0.000 -3.420) 3.420 0.990 ( 0.000 0.000 1.461) 1.461 1.017 ( -0.000 -0.000 -1.196) 1.196 1.107 ( 0.000 0.000 -1.462) 1.462 1.126 ( -0.000 0.000 -3.404) 3.404 1.142 ( -0.000 -0.000 0.318) 0.318 1.142 ( 0.000 0.000 0.318) 0.318 1.220 ( 0.000 0.000 3.289) 3.289 1.313 ( -0.000 -0.000 -5.716) 5.716 1.351 ( 0.000 0.000 0.602) 0.602 1.351 ( 0.000 0.000 0.602) 0.602 1.474 ( 0.000 0.000 0.868) 0.868 1.474 ( 0.000 0.000 0.868) 0.868 1.555 ( 0.000 0.000 1.944) 1.944 1.555 ( 0.000 0.000 1.944) 1.944 1.572 ( 0.000 0.000 2.802) 2.802 1.593 ( 0.000 0.000 1.263) 1.263 1.685 ( -0.000 0.000 4.809) 4.809 1.724 ( 0.000 0.000 3.979) 3.979 1.724 ( 0.000 0.000 3.979) 3.979 1.775 ( 0.000 0.000 -3.368) 3.368 1.870 ( 0.000 0.000 -0.509) 0.509 1.870 ( -0.000 0.000 -0.509) 0.509 2.034 ( 0.000 0.000 6.353) 6.353 2.119 ( 0.000 -0.000 0.967) 0.967 2.131 ( 0.000 0.000 -2.932) 2.932 2.169 ( 0.000 0.000 -3.441) 3.441 2.279 ( 0.000 0.000 0.512) 0.512 2.279 ( 0.000 0.000 0.512) 0.512 2.325 ( -0.000 0.000 0.912) 0.912 2.331 ( -0.000 -0.000 0.841) 0.841 2.427 ( -0.000 0.000 4.071) 4.071 2.427 ( -0.000 -0.000 4.071) 4.071 2.474 ( 0.000 0.000 0.339) 0.339 2.497 ( 0.000 0.000 -1.314) 1.314 2.522 ( 0.000 0.000 -4.141) 4.141 2.522 ( 0.000 0.000 -4.141) 4.141 2.556 ( 0.000 0.000 2.809) 2.809 2.611 ( 0.000 -0.000 -1.824) 1.824 2.611 ( 0.000 0.000 -1.824) 1.824 2.624 ( 0.000 0.000 2.175) 2.175 2.638 ( 0.000 -0.000 -3.877) 3.877 2.674 ( 0.000 0.000 -2.695) 2.695 2.687 ( 0.000 0.000 -1.195) 1.195 2.687 ( 0.000 0.000 -1.195) 1.195 2.770 ( 0.000 0.000 -3.050) 3.050 2.777 ( -0.000 0.000 -3.299) 3.299 2.902 ( -0.000 -0.000 -0.515) 0.515 2.919 ( -0.000 -0.000 -2.108) 2.108 2.985 ( -0.000 -0.000 -1.366) 1.366 2.985 ( 0.000 0.000 -1.366) 1.366 3.002 ( 0.000 0.000 -0.251) 0.251 3.002 ( -0.000 -0.000 -0.251) 0.251 3.086 ( 0.000 0.000 -1.593) 1.593 3.086 ( -0.000 -0.000 -1.593) 1.593 3.443 ( 0.000 -0.000 0.837) 0.837 3.443 ( 0.000 -0.000 0.837) 0.837 3.462 ( 0.000 0.000 4.155) 4.155 3.530 ( 0.000 0.000 -2.369) 2.369 3.576 ( 0.000 0.000 -0.246) 0.246 3.576 ( 0.000 0.000 -0.246) 0.246 3.726 ( 0.000 0.000 3.171) 3.171 3.730 ( -0.000 -0.000 5.065) 5.065 3.736 ( -0.000 0.000 2.069) 2.069 3.838 ( 0.000 0.000 -5.420) 5.420 3.881 ( 0.000 0.000 0.886) 0.886 3.924 ( 0.000 0.000 0.186) 0.186 3.924 ( 0.000 0.000 0.186) 0.186 3.938 ( 0.000 0.000 -4.618) 4.618 4.081 ( 0.000 0.000 1.227) 1.227 4.109 ( -0.000 -0.000 -1.401) 1.401 4.449 ( 0.000 0.000 0.700) 0.700 4.449 ( 0.000 -0.000 0.700) 0.700 4.520 ( 0.000 -0.000 -0.696) 0.696 4.520 ( -0.000 0.000 -0.696) 0.696 4.908 ( -0.000 -0.000 1.072) 1.072 4.917 ( 0.000 -0.000 0.244) 0.244 4.918 ( -0.000 0.000 1.810) 1.810 4.920 ( 0.000 0.000 1.567) 1.567 4.963 ( 0.000 0.000 7.730) 7.730 5.067 ( -0.000 0.000 1.241) 1.241 5.067 ( 0.000 0.000 1.241) 1.241 5.114 ( 0.000 0.000 -7.167) 7.167 5.165 ( 0.000 0.000 1.174) 1.174 5.165 ( 0.000 0.000 1.174) 1.174 5.272 ( 0.000 0.000 8.253) 8.253 5.419 ( 0.000 0.000 -5.899) 5.899 5.552 ( 0.000 0.000 0.333) 0.333 5.552 ( 0.000 0.000 0.333) 0.333 5.620 ( 0.000 0.000 0.138) 0.138 5.620 ( 0.000 0.000 0.138) 0.138 5.646 ( -0.000 -0.000 0.964) 0.964 5.672 ( -0.000 -0.000 -1.342) 1.342 5.764 ( 0.000 0.000 4.403) 4.403 5.835 ( -0.000 0.000 -2.641) 2.641 6.033 ( 0.000 0.000 6.995) 6.995 6.148 ( -0.000 0.000 -4.407) 4.407 6.150 ( -0.000 -0.000 0.868) 0.868 6.150 ( 0.000 0.000 0.868) 0.868 6.280 ( 0.000 0.000 3.820) 3.820 6.365 ( -0.000 0.000 -4.659) 4.659 6.720 ( -0.000 -0.000 0.565) 0.565 6.720 ( -0.000 -0.000 0.565) 0.565 6.754 ( 0.000 -0.000 0.686) 0.686 6.768 ( 0.000 0.000 -0.916) 0.916 6.851 ( 0.000 0.000 0.338) 0.338 6.851 ( 0.000 0.000 0.338) 0.338 ======================= Grid point 151 (38/42) ======================= q-point: ( 0.25 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 1.046 0.000 -3.060) 3.234 0.791 ( 1.174 0.000 -3.286) 3.490 0.982 ( -0.628 0.000 1.035) 1.210 1.003 ( -1.284 0.000 -1.009) 1.633 1.112 ( 0.592 0.000 -1.567) 1.675 1.112 ( -0.646 0.000 -1.243) 1.401 1.129 ( -1.006 0.000 0.509) 1.127 1.145 ( -0.290 0.000 -1.397) 1.426 1.253 ( 2.872 0.000 2.332) 3.699 1.316 ( 0.532 0.000 -3.585) 3.625 1.351 ( -0.540 0.000 0.049) 0.542 1.353 ( -0.147 0.000 -0.052) 0.156 1.463 ( -0.697 0.000 1.403) 1.567 1.470 ( -0.299 0.000 0.628) 0.695 1.529 ( -1.205 0.000 3.373) 3.582 1.552 ( -0.177 0.000 3.469) 3.474 1.566 ( -2.110 0.000 2.212) 3.057 1.584 ( -0.060 0.000 1.965) 1.966 1.651 ( -1.359 0.000 0.069) 1.360 1.674 ( -2.874 0.000 -1.050) 3.060 1.766 ( 1.910 0.000 3.981) 4.416 1.801 ( 0.298 0.000 0.389) 0.490 1.856 ( -0.064 0.000 1.640) 1.641 1.871 ( 0.091 0.000 0.250) 0.267 2.059 ( 1.918 0.000 4.294) 4.703 2.119 ( -0.515 0.000 0.514) 0.728 2.139 ( 0.847 0.000 -1.344) 1.589 2.168 ( -0.274 0.000 -2.173) 2.190 2.268 ( -0.779 0.000 0.691) 1.041 2.289 ( 0.762 0.000 0.885) 1.168 2.296 ( -1.809 0.000 -0.736) 1.953 2.314 ( -0.471 0.000 -0.255) 0.536 2.399 ( -1.295 0.000 0.990) 1.631 2.404 ( -1.740 0.000 1.741) 2.462 2.452 ( -2.846 0.000 0.920) 2.991 2.460 ( -3.363 0.000 -0.925) 3.488 2.522 ( 0.778 0.000 0.461) 0.904 2.546 ( 1.018 0.000 -1.808) 2.074 2.591 ( 0.174 0.000 -2.207) 2.214 2.593 ( 1.176 0.000 0.652) 1.344 2.609 ( 2.962 0.000 -2.039) 3.596 2.647 ( 0.333 0.000 -1.602) 1.636 2.666 ( 0.591 0.000 0.600) 0.842 2.680 ( -0.062 0.000 -1.873) 1.874 2.730 ( 3.346 0.000 -2.039) 3.918 2.731 ( 4.001 0.000 -2.037) 4.489 2.779 ( 0.047 0.000 -2.083) 2.084 2.785 ( 0.700 0.000 -2.376) 2.477 2.894 ( -0.114 0.000 -0.992) 0.999 2.904 ( -0.717 0.000 -1.984) 2.110 2.980 ( -0.554 0.000 -1.035) 1.174 2.985 ( -0.441 0.000 -1.524) 1.586 3.018 ( 1.303 0.000 -0.321) 1.342 3.021 ( 1.353 0.000 -0.685) 1.516 3.076 ( -0.848 0.000 -1.359) 1.602 3.076 ( -0.850 0.000 -1.344) 1.590 3.450 ( 0.737 0.000 0.876) 1.145 3.453 ( 1.007 0.000 0.588) 1.166 3.477 ( 0.926 0.000 2.966) 3.107 3.516 ( -1.405 0.000 -0.873) 1.654 3.575 ( 0.556 0.000 0.872) 1.034 3.601 ( 2.494 0.000 -1.411) 2.865 3.705 ( -3.125 0.000 2.575) 4.049 3.715 ( -1.275 0.000 2.320) 2.647 3.735 ( 0.546 0.000 4.909) 4.940 3.812 ( -4.023 0.000 1.443) 4.274 3.840 ( 0.255 0.000 -5.240) 5.246 3.875 ( -2.024 0.000 -3.621) 4.149 3.986 ( 3.593 0.000 0.166) 3.596 3.996 ( 3.004 0.000 -1.244) 3.251 4.074 ( -0.778 0.000 0.832) 1.139 4.094 ( -1.517 0.000 -0.989) 1.811 4.463 ( 1.294 0.000 0.548) 1.405 4.464 ( 1.352 0.000 0.413) 1.414 4.514 ( -0.693 0.000 -0.461) 0.832 4.514 ( -0.658 0.000 -0.537) 0.849 4.907 ( -0.017 0.000 1.146) 1.147 4.914 ( -0.259 0.000 0.751) 0.794 4.916 ( -0.254 0.000 1.295) 1.320 4.918 ( -0.245 0.000 1.452) 1.472 4.987 ( 2.728 0.000 7.197) 7.696 5.071 ( 0.662 0.000 0.814) 1.049 5.091 ( 1.934 0.000 1.278) 2.318 5.138 ( 1.218 0.000 -4.669) 4.826 5.162 ( -0.374 0.000 1.236) 1.291 5.163 ( -0.186 0.000 0.826) 0.847 5.233 ( -2.710 0.000 6.214) 6.779 5.350 ( -5.252 0.000 -4.760) 7.088 5.584 ( 2.809 0.000 1.410) 3.143 5.600 ( 2.292 0.000 0.469) 2.340 5.618 ( -0.127 0.000 0.286) 0.313 5.633 ( 2.286 0.000 -1.419) 2.690 5.647 ( 0.061 0.000 1.255) 1.257 5.677 ( 0.490 0.000 -1.334) 1.421 5.753 ( -1.330 0.000 3.401) 3.652 5.808 ( -2.809 0.000 -2.150) 3.537 6.022 ( -0.876 0.000 6.664) 6.721 6.069 ( -4.672 0.000 3.020) 5.563 6.116 ( -1.934 0.000 -1.379) 2.375 6.131 ( -1.462 0.000 -4.164) 4.414 6.376 ( 6.576 0.000 2.330) 6.977 6.428 ( 5.057 0.000 -3.014) 5.887 6.625 ( -5.882 0.000 1.010) 5.968 6.642 ( -5.213 0.000 -0.733) 5.265 6.810 ( 1.681 0.000 0.323) 1.712 6.813 ( 2.032 0.000 0.185) 2.040 6.863 ( 1.205 0.000 0.599) 1.346 6.867 ( 1.330 0.000 0.166) 1.340 ======================= Grid point 152 (39/42) ======================= q-point: (-0.50 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.167 0.000 -2.864) 2.869 0.805 ( 0.167 0.000 -2.864) 2.869 0.980 ( -0.671 0.000 -0.179) 0.695 0.980 ( 0.671 0.000 -0.179) 0.695 1.111 ( -0.565 0.000 0.154) 0.585 1.111 ( 0.565 0.000 0.154) 0.586 1.130 ( -1.051 0.000 -1.746) 2.038 1.130 ( 1.051 0.000 -1.746) 2.038 1.314 ( -2.770 0.000 0.760) 2.872 1.314 ( 2.770 0.000 0.760) 2.873 1.337 ( -1.128 0.000 -1.408) 1.804 1.337 ( 1.128 0.000 -1.408) 1.804 1.462 ( -0.470 0.000 1.501) 1.573 1.462 ( 0.470 0.000 1.501) 1.573 1.527 ( -0.990 0.000 3.752) 3.880 1.527 ( 0.990 0.000 3.752) 3.880 1.566 ( -1.117 0.000 2.652) 2.878 1.566 ( 1.117 0.000 2.652) 2.878 1.641 ( -0.465 0.000 -3.042) 3.077 1.641 ( 0.465 0.000 -3.041) 3.077 1.789 ( -0.763 0.000 2.332) 2.453 1.789 ( 0.763 0.000 2.332) 2.454 1.869 ( -0.529 0.000 1.814) 1.889 1.869 ( 0.529 0.000 1.814) 1.889 2.095 ( -1.652 0.000 1.613) 2.309 2.095 ( 1.652 0.000 1.614) 2.309 2.157 ( -0.812 0.000 -0.446) 0.926 2.157 ( 0.812 0.000 -0.446) 0.926 2.267 ( -0.734 0.000 -0.081) 0.739 2.267 ( 0.734 0.000 -0.081) 0.739 2.311 ( -0.719 0.000 -0.335) 0.793 2.311 ( 0.719 0.000 -0.335) 0.793 2.395 ( -1.686 0.000 0.726) 1.836 2.395 ( 1.686 0.000 0.726) 1.836 2.403 ( -1.768 0.000 -0.919) 1.993 2.403 ( 1.768 0.000 -0.919) 1.993 2.541 ( -0.892 0.000 0.667) 1.113 2.541 ( 0.892 0.000 0.667) 1.113 2.610 ( -0.267 0.000 -2.177) 2.193 2.610 ( 0.267 0.000 -2.177) 2.193 2.644 ( -0.595 0.000 -0.159) 0.616 2.644 ( 0.595 0.000 -0.159) 0.616 2.677 ( -0.583 0.000 -1.429) 1.544 2.677 ( 0.583 0.000 -1.429) 1.544 2.771 ( -0.893 0.000 -0.978) 1.325 2.771 ( 0.893 0.000 -0.978) 1.325 2.783 ( -0.937 0.000 -2.174) 2.367 2.783 ( 0.937 0.000 -2.174) 2.368 2.903 ( -0.161 0.000 -1.944) 1.951 2.903 ( 0.161 0.000 -1.944) 1.951 2.972 ( -0.240 0.000 -1.190) 1.214 2.972 ( 0.240 0.000 -1.191) 1.214 3.034 ( -0.172 0.000 -0.496) 0.525 3.034 ( 0.172 0.000 -0.496) 0.525 3.065 ( -0.025 0.000 -1.167) 1.167 3.065 ( 0.025 0.000 -1.167) 1.167 3.471 ( -1.052 0.000 0.984) 1.441 3.471 ( 1.053 0.000 0.984) 1.441 3.482 ( -1.614 0.000 0.101) 1.617 3.482 ( 1.614 0.000 0.101) 1.617 3.626 ( -4.165 0.000 2.733) 4.981 3.626 ( 4.165 0.000 2.733) 4.981 3.666 ( -3.539 0.000 -0.712) 3.610 3.666 ( 3.539 0.000 -0.712) 3.610 3.754 ( -1.658 0.000 4.038) 4.366 3.754 ( 1.658 0.000 4.039) 4.366 3.849 ( -0.770 0.000 -4.736) 4.799 3.849 ( 0.770 0.000 -4.736) 4.799 4.040 ( -0.128 0.000 -0.338) 0.361 4.040 ( 0.128 0.000 -0.338) 0.361 4.057 ( -0.945 0.000 -0.060) 0.947 4.057 ( 0.945 0.000 -0.059) 0.947 4.489 ( -0.219 0.000 0.153) 0.267 4.489 ( 0.220 0.000 0.154) 0.268 4.497 ( -0.186 0.000 -0.182) 0.260 4.497 ( 0.186 0.000 -0.181) 0.260 4.909 ( -0.199 0.000 1.344) 1.359 4.909 ( 0.199 0.000 1.344) 1.359 4.914 ( -0.053 0.000 1.032) 1.033 4.914 ( 0.053 0.000 1.032) 1.033 5.058 ( -3.260 0.000 4.846) 5.841 5.058 ( 3.260 0.000 4.846) 5.841 5.124 ( -1.416 0.000 1.046) 1.760 5.124 ( 1.416 0.000 1.047) 1.761 5.155 ( -0.024 0.000 1.419) 1.419 5.155 ( 0.024 0.000 1.419) 1.419 5.251 ( -4.087 0.000 -3.442) 5.343 5.251 ( 4.087 0.000 -3.442) 5.343 5.615 ( -0.231 0.000 0.528) 0.577 5.615 ( 0.231 0.000 0.529) 0.577 5.635 ( -1.492 0.000 1.539) 2.144 5.635 ( 1.492 0.000 1.539) 2.144 5.695 ( -0.340 0.000 0.208) 0.399 5.695 ( 0.340 0.000 0.208) 0.399 5.734 ( -2.930 0.000 -1.365) 3.232 5.734 ( 2.930 0.000 -1.365) 3.232 6.015 ( -0.768 0.000 5.395) 5.449 6.015 ( 0.768 0.000 5.395) 5.449 6.105 ( -0.772 0.000 -3.377) 3.464 6.105 ( 0.772 0.000 -3.377) 3.464 6.504 ( -6.298 0.000 1.524) 6.480 6.504 ( 6.298 0.000 1.524) 6.480 6.535 ( -5.506 0.000 -1.653) 5.749 6.535 ( 5.506 0.000 -1.653) 5.749 6.827 ( -0.178 0.000 0.310) 0.358 6.827 ( 0.178 0.000 0.310) 0.358 6.882 ( -0.192 0.000 0.432) 0.473 6.882 ( 0.192 0.000 0.432) 0.473 ======================= Grid point 156 (40/42) ======================= q-point: ( 0.25 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.874 0.874 -2.987) 3.233 0.806 ( 0.922 0.922 -2.864) 3.147 0.973 ( -0.710 -0.710 0.627) 1.184 0.988 ( -1.242 -1.242 -0.874) 1.962 1.096 ( -0.515 -0.515 -1.003) 1.240 1.109 ( -0.930 -0.930 -0.335) 1.357 1.135 ( 1.404 1.404 -1.394) 2.426 1.171 ( 0.884 0.884 -0.776) 1.471 1.267 ( 1.809 1.809 1.538) 2.985 1.328 ( 0.955 0.955 -2.154) 2.543 1.355 ( 0.010 0.010 -0.041) 0.044 1.357 ( 0.087 0.087 -0.326) 0.349 1.444 ( -1.077 -1.077 1.173) 1.922 1.467 ( -0.621 -0.621 0.346) 0.944 1.499 ( -1.572 -1.572 4.293) 4.834 1.528 ( -2.215 -2.215 5.387) 6.231 1.555 ( -0.738 -0.738 1.750) 2.038 1.587 ( -0.854 -0.854 0.581) 1.340 1.637 ( -0.614 -0.614 -2.199) 2.364 1.665 ( -2.248 -2.248 -2.625) 4.123 1.721 ( -0.166 -0.166 4.279) 4.286 1.766 ( -3.003 -3.003 1.950) 4.674 1.886 ( 3.770 3.770 1.665) 5.585 1.947 ( 2.698 2.698 0.761) 3.891 2.056 ( 0.263 0.263 3.251) 3.272 2.125 ( -0.358 -0.358 1.529) 1.610 2.137 ( 0.215 0.215 -1.549) 1.579 2.165 ( -0.314 -0.314 -1.330) 1.403 2.241 ( -1.451 -1.451 -0.576) 2.132 2.271 ( -1.488 -1.488 -1.110) 2.379 2.292 ( 0.776 0.776 0.654) 1.278 2.351 ( 1.680 1.680 1.875) 3.026 2.357 ( -1.591 -1.591 -0.090) 2.251 2.421 ( -0.275 -0.275 1.973) 2.011 2.448 ( -1.568 -1.568 1.813) 2.865 2.468 ( -2.396 -2.396 -0.263) 3.398 2.479 ( -0.963 -0.963 -1.695) 2.174 2.489 ( -0.475 -0.475 -0.908) 1.130 2.602 ( 0.381 0.381 -2.773) 2.825 2.618 ( 2.062 2.062 -2.602) 3.909 2.628 ( 0.050 0.050 -0.885) 0.888 2.651 ( 0.051 0.051 -0.132) 0.150 2.655 ( 0.054 0.054 -0.900) 0.903 2.665 ( -0.915 -0.915 -1.868) 2.272 2.755 ( 2.192 2.192 -1.070) 3.280 2.789 ( 1.256 1.256 -0.917) 1.999 2.804 ( 2.661 2.661 -2.547) 4.545 2.835 ( 4.979 4.979 -1.178) 7.140 2.894 ( 0.206 0.206 -1.255) 1.289 2.903 ( 0.138 0.138 -1.783) 1.794 2.977 ( -0.633 -0.633 -1.114) 1.429 2.997 ( -0.098 -0.098 -0.567) 0.583 2.999 ( 0.330 0.330 -1.202) 1.289 3.042 ( 0.858 0.858 -0.611) 1.358 3.059 ( -1.505 -1.505 -1.409) 2.553 3.068 ( -0.748 -0.748 -1.157) 1.567 3.443 ( 0.006 0.006 0.667) 0.668 3.465 ( -0.739 -0.739 1.170) 1.569 3.480 ( 1.986 1.986 0.574) 2.866 3.541 ( 1.219 1.219 2.189) 2.786 3.579 ( 0.125 0.125 -0.093) 0.199 3.593 ( 0.639 0.639 -1.481) 1.735 3.669 ( -3.204 -3.204 2.284) 5.074 3.703 ( -1.476 -1.476 1.756) 2.728 3.736 ( 0.209 0.209 4.390) 4.400 3.778 ( -2.157 -2.157 1.117) 3.249 3.849 ( 0.879 0.879 -4.618) 4.783 3.910 ( -0.092 -0.092 -3.744) 3.746 3.929 ( 0.209 0.209 0.241) 0.381 4.038 ( -2.499 -2.499 -0.181) 3.539 4.063 ( 3.093 3.093 -0.165) 4.378 4.112 ( 0.628 0.628 -0.076) 0.892 4.444 ( -0.211 -0.211 0.687) 0.749 4.482 ( -1.643 -1.643 0.041) 2.323 4.504 ( 2.055 2.055 -0.054) 2.906 4.535 ( 0.625 0.625 -0.790) 1.186 4.904 ( -0.472 -0.472 1.453) 1.599 4.905 ( -0.258 -0.258 1.046) 1.108 4.914 ( 0.010 0.010 0.995) 0.995 4.923 ( -0.107 -0.107 1.827) 1.833 5.012 ( 2.510 2.510 5.828) 6.824 5.083 ( 0.609 0.609 1.661) 1.871 5.105 ( 1.748 1.748 1.138) 2.721 5.149 ( -0.163 -0.163 -0.094) 0.248 5.162 ( -0.179 -0.179 1.297) 1.322 5.179 ( 2.283 2.283 -4.015) 5.152 5.201 ( -2.365 -2.365 5.317) 6.281 5.348 ( -1.711 -1.711 -3.539) 4.288 5.513 ( -1.562 -1.562 0.141) 2.213 5.615 ( -0.290 -0.290 0.633) 0.754 5.616 ( 0.257 0.257 0.335) 0.495 5.648 ( 0.089 0.089 0.643) 0.655 5.651 ( 0.233 0.233 0.234) 0.405 5.690 ( -5.062 -5.062 0.597) 7.183 5.731 ( 4.178 4.178 -0.758) 5.957 5.818 ( 0.135 0.135 0.648) 0.676 6.007 ( -1.112 -1.112 5.228) 5.459 6.015 ( -2.285 -2.285 0.884) 3.350 6.131 ( 0.043 0.043 -2.933) 2.934 6.164 ( 0.537 0.537 0.590) 0.962 6.335 ( 0.658 0.658 -0.444) 1.031 6.518 ( 5.554 5.554 -0.511) 7.872 6.523 ( -5.858 -5.858 -0.028) 8.284 6.708 ( -0.512 -0.512 0.541) 0.903 6.736 ( -0.684 -0.684 -0.205) 0.989 6.818 ( -1.740 -1.740 0.311) 2.480 6.889 ( 2.590 2.590 0.466) 3.692 6.904 ( 1.684 1.684 0.413) 2.417 ======================= Grid point 157 (41/42) ======================= q-point: (-0.50 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.394 0.684 -2.608) 2.725 0.813 ( 0.394 0.684 -2.608) 2.725 0.968 ( -0.493 -1.007 -0.350) 1.174 0.968 ( 0.493 -1.007 -0.350) 1.174 1.095 ( -0.428 -0.670 -0.595) 0.993 1.095 ( 0.428 -0.670 -0.595) 0.993 1.165 ( -1.271 2.227 -0.922) 2.725 1.165 ( 1.272 2.227 -0.922) 2.725 1.321 ( -2.942 1.135 0.579) 3.206 1.321 ( 2.942 1.136 0.579) 3.206 1.349 ( -0.842 0.759 -1.033) 1.533 1.349 ( 0.842 0.759 -1.033) 1.533 1.447 ( -1.200 -1.469 0.969) 2.130 1.447 ( 1.200 -1.469 0.969) 2.130 1.494 ( -1.086 -2.034 4.619) 5.162 1.494 ( 1.086 -2.034 4.618) 5.162 1.553 ( -1.413 -2.372 1.733) 3.259 1.553 ( 1.413 -2.372 1.733) 3.259 1.635 ( -0.536 -0.368 -3.823) 3.878 1.635 ( 0.537 -0.368 -3.823) 3.878 1.732 ( -0.846 -2.142 3.431) 4.132 1.732 ( 0.847 -2.142 3.431) 4.132 1.947 ( -2.120 4.694 1.447) 5.350 1.947 ( 2.120 4.694 1.447) 5.350 2.089 ( -2.502 -1.028 1.428) 3.059 2.089 ( 2.503 -1.028 1.428) 3.059 2.152 ( -0.911 -0.163 -0.459) 1.033 2.152 ( 0.911 -0.163 -0.459) 1.033 2.242 ( -1.196 -1.740 -1.152) 2.405 2.242 ( 1.196 -1.740 -1.152) 2.405 2.319 ( -1.836 0.814 0.932) 2.214 2.319 ( 1.836 0.814 0.932) 2.214 2.394 ( -2.276 -0.013 1.090) 2.523 2.394 ( 2.276 -0.013 1.090) 2.523 2.427 ( -1.153 0.488 0.071) 1.254 2.427 ( 1.153 0.488 0.071) 1.254 2.485 ( -0.437 -2.042 -0.571) 2.165 2.485 ( 0.437 -2.042 -0.571) 2.165 2.626 ( -1.115 -0.665 -1.496) 1.981 2.626 ( 1.115 -0.665 -1.496) 1.981 2.641 ( -0.665 -0.285 -2.776) 2.869 2.641 ( 0.665 -0.285 -2.776) 2.869 2.653 ( -0.254 -0.416 -0.637) 0.802 2.653 ( 0.254 -0.416 -0.637) 0.802 2.792 ( -1.168 1.713 -0.781) 2.216 2.792 ( 1.168 1.713 -0.781) 2.216 2.853 ( -2.088 4.875 -1.303) 5.461 2.853 ( 2.088 4.875 -1.303) 5.461 2.916 ( -0.456 0.813 -1.641) 1.887 2.916 ( 0.456 0.813 -1.641) 1.887 2.988 ( -2.217 1.146 -0.779) 2.614 2.988 ( 2.217 1.146 -0.779) 2.615 3.009 ( -1.530 -1.775 -1.054) 2.569 3.009 ( 1.530 -1.775 -1.054) 2.569 3.059 ( -0.188 -0.671 -0.980) 1.203 3.059 ( 0.188 -0.671 -0.980) 1.203 3.450 ( -0.700 -0.784 0.566) 1.194 3.450 ( 0.700 -0.784 0.566) 1.194 3.525 ( -2.295 2.928 0.576) 3.764 3.525 ( 2.295 2.928 0.576) 3.764 3.601 ( -3.021 -1.980 2.042) 4.149 3.601 ( 3.021 -1.980 2.042) 4.149 3.651 ( -3.566 -1.617 -0.377) 3.933 3.651 ( 3.566 -1.617 -0.377) 3.933 3.747 ( -0.954 -0.553 3.213) 3.397 3.747 ( 0.954 -0.553 3.213) 3.397 3.873 ( -1.616 2.091 -3.537) 4.415 3.873 ( 1.616 2.091 -3.537) 4.415 3.983 ( -2.999 -3.096 -0.568) 4.347 3.983 ( 2.999 -3.096 -0.568) 4.348 4.107 ( -1.226 2.269 0.037) 2.580 4.107 ( 1.226 2.269 0.037) 2.580 4.454 ( -1.087 -1.503 0.500) 1.921 4.454 ( 1.087 -1.503 0.499) 1.921 4.534 ( -0.841 1.688 -0.599) 1.979 4.534 ( 0.841 1.688 -0.599) 1.979 4.900 ( -0.071 -0.516 1.246) 1.351 4.900 ( 0.071 -0.516 1.246) 1.351 4.917 ( -0.319 0.134 1.599) 1.636 4.917 ( 0.319 0.134 1.599) 1.636 5.070 ( -2.550 1.302 3.668) 4.653 5.070 ( 2.550 1.302 3.668) 4.653 5.137 ( -1.249 0.284 1.476) 1.955 5.137 ( 1.250 0.283 1.477) 1.955 5.158 ( -0.406 0.266 2.005) 2.063 5.158 ( 0.406 0.266 2.005) 2.063 5.264 ( -5.250 1.974 -3.507) 6.615 5.264 ( 5.250 1.974 -3.507) 6.615 5.564 ( -5.144 -6.128 0.904) 8.051 5.564 ( 5.144 -6.128 0.904) 8.051 5.622 ( -0.491 -0.140 -0.405) 0.652 5.622 ( 0.492 -0.140 -0.405) 0.652 5.652 ( -0.067 -0.438 0.301) 0.536 5.652 ( 0.068 -0.438 0.300) 0.536 5.799 ( -2.249 2.765 0.677) 3.628 5.799 ( 2.249 2.765 0.677) 3.628 5.994 ( -0.025 -1.263 2.338) 2.657 5.994 ( 0.025 -1.263 2.338) 2.657 6.141 ( -1.249 2.695 -0.891) 3.101 6.141 ( 1.249 2.695 -0.891) 3.101 6.409 ( -5.418 -4.996 -0.301) 7.376 6.409 ( 5.418 -4.996 -0.301) 7.376 6.624 ( -5.042 4.632 0.017) 6.846 6.624 ( 5.042 4.632 0.017) 6.847 6.779 ( -2.225 -3.272 0.238) 3.964 6.779 ( 2.225 -3.272 0.238) 3.964 6.919 ( -0.320 2.073 0.485) 2.153 6.919 ( 0.320 2.073 0.485) 2.153 ======================= Grid point 164 (42/42) ======================= q-point: (-0.50 -0.50 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 0.000 -2.250) 2.250 0.822 ( 0.000 0.000 -2.250) 2.250 0.954 ( 0.000 0.000 -0.653) 0.653 0.954 ( 0.000 0.000 -0.653) 0.653 1.089 ( 0.000 0.000 -0.703) 0.703 1.089 ( 0.000 0.000 -0.702) 0.702 1.191 ( 0.000 0.000 -0.523) 0.523 1.191 ( 0.000 0.000 -0.523) 0.523 1.350 ( -0.000 -0.000 0.143) 0.143 1.350 ( 0.000 0.000 0.143) 0.143 1.356 ( -0.000 -0.000 -0.607) 0.607 1.356 ( 0.000 0.000 -0.607) 0.607 1.415 ( 0.000 0.000 0.800) 0.800 1.415 ( 0.000 0.000 0.800) 0.800 1.479 ( -0.000 -0.000 5.270) 5.270 1.479 ( 0.000 0.000 5.270) 5.270 1.510 ( 0.000 0.000 0.825) 0.825 1.510 ( 0.000 0.000 0.825) 0.825 1.631 ( 0.000 0.000 -4.472) 4.472 1.631 ( 0.000 0.000 -4.471) 4.471 1.717 ( 0.000 0.000 4.107) 4.107 1.717 ( 0.000 0.000 4.107) 4.107 2.013 ( -0.000 -0.000 1.160) 1.160 2.013 ( -0.000 -0.000 1.160) 1.160 2.058 ( 0.000 0.000 1.026) 1.026 2.058 ( 0.000 0.000 1.026) 1.026 2.154 ( 0.000 0.000 0.097) 0.097 2.154 ( 0.000 0.000 0.097) 0.097 2.221 ( 0.000 0.000 -1.629) 1.629 2.221 ( 0.000 0.000 -1.629) 1.629 2.336 ( -0.000 -0.000 0.757) 0.757 2.336 ( -0.000 -0.000 0.757) 0.757 2.380 ( 0.000 0.000 2.916) 2.916 2.380 ( 0.000 0.000 2.916) 2.916 2.421 ( 0.000 0.000 -1.002) 1.002 2.421 ( 0.000 0.000 -1.002) 1.002 2.485 ( 0.000 0.000 0.019) 0.019 2.485 ( 0.000 0.000 0.019) 0.019 2.612 ( 0.000 0.000 -0.722) 0.722 2.612 ( 0.000 0.000 -0.722) 0.722 2.631 ( -0.000 -0.000 -4.549) 4.549 2.631 ( 0.000 0.000 -4.549) 4.549 2.657 ( 0.000 0.000 -0.728) 0.728 2.657 ( 0.000 0.000 -0.728) 0.728 2.815 ( 0.000 0.000 -0.745) 0.745 2.815 ( 0.000 0.000 -0.745) 0.745 2.918 ( 0.000 0.000 -1.415) 1.415 2.918 ( 0.000 0.000 -1.415) 1.415 2.936 ( -0.000 -0.000 -1.127) 1.127 2.936 ( -0.000 -0.000 -1.127) 1.127 2.952 ( -0.000 -0.000 -0.408) 0.408 2.952 ( 0.000 0.000 -0.408) 0.408 3.016 ( 0.000 0.000 -1.142) 1.142 3.016 ( 0.000 0.000 -1.142) 1.142 3.051 ( 0.000 0.000 -1.032) 1.032 3.051 ( 0.000 0.000 -1.032) 1.032 3.443 ( 0.000 0.000 0.480) 0.480 3.443 ( 0.000 0.000 0.480) 0.480 3.567 ( 0.000 0.000 2.766) 2.766 3.567 ( 0.000 0.000 2.766) 2.766 3.583 ( 0.000 0.000 0.090) 0.090 3.583 ( 0.000 0.000 0.090) 0.090 3.615 ( 0.000 0.000 -0.794) 0.794 3.615 ( 0.000 0.000 -0.794) 0.794 3.740 ( 0.000 0.000 2.845) 2.845 3.740 ( 0.000 0.000 2.845) 2.845 3.913 ( -0.000 -0.000 -3.867) 3.867 3.913 ( 0.000 0.000 -3.867) 3.867 3.934 ( 0.000 0.000 0.308) 0.308 3.934 ( 0.001 0.001 0.307) 0.307 4.131 ( 0.000 0.000 0.094) 0.094 4.131 ( 0.000 0.000 0.094) 0.094 4.438 ( 0.000 0.000 0.689) 0.689 4.438 ( 0.000 0.000 0.689) 0.689 4.552 ( 0.000 0.000 -0.863) 0.863 4.552 ( 0.000 0.000 -0.863) 0.863 4.894 ( 0.000 0.000 1.404) 1.404 4.894 ( 0.000 0.000 1.404) 1.404 4.919 ( 0.000 0.000 1.823) 1.823 4.919 ( 0.000 0.000 1.823) 1.823 5.094 ( 0.000 0.000 3.367) 3.367 5.094 ( 0.000 0.000 3.367) 3.367 5.134 ( -0.000 -0.000 1.118) 1.118 5.134 ( 0.000 0.000 1.118) 1.118 5.156 ( 0.000 0.000 1.512) 1.512 5.156 ( 0.000 0.000 1.512) 1.512 5.310 ( 0.000 0.000 -2.354) 2.354 5.310 ( 0.000 0.000 -2.354) 2.354 5.475 ( 0.000 0.000 0.036) 0.036 5.475 ( 0.000 0.000 0.036) 0.036 5.621 ( 0.000 0.000 -0.453) 0.453 5.621 ( 0.000 0.000 -0.453) 0.453 5.650 ( 0.000 0.000 0.730) 0.730 5.650 ( 0.000 0.000 0.730) 0.730 5.826 ( 0.000 0.000 1.768) 1.768 5.826 ( 0.000 0.000 1.768) 1.768 5.981 ( 0.000 0.000 0.538) 0.538 5.981 ( 0.000 0.000 0.538) 0.538 6.177 ( 0.000 0.000 0.371) 0.371 6.177 ( 0.000 0.000 0.371) 0.371 6.349 ( 0.000 0.000 -0.871) 0.871 6.349 ( 0.000 0.000 -0.871) 0.871 6.694 ( 0.000 0.000 0.518) 0.518 6.694 ( 0.000 0.000 0.518) 0.518 6.722 ( 0.000 0.000 -0.115) 0.115 6.722 ( -0.000 -0.000 -0.115) 0.115 6.941 ( 0.000 0.000 0.522) 0.522 6.941 ( 0.000 0.000 0.522) 0.522 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/22464 10.0 30.231 30.231 39.456 -0.000 -0.000 0.000 3/22464 20.0 4.998 4.998 7.569 -0.000 -0.000 0.000 3/22464 30.0 2.147 2.147 3.406 -0.000 -0.000 0.000 3/22464 40.0 1.297 1.297 2.146 -0.000 -0.000 0.000 3/22464 50.0 0.921 0.921 1.574 -0.000 -0.000 0.000 3/22464 60.0 0.715 0.715 1.252 -0.000 -0.000 0.000 3/22464 70.0 0.587 0.587 1.045 -0.000 -0.000 0.000 3/22464 80.0 0.499 0.499 0.900 -0.000 -0.000 0.000 3/22464 90.0 0.435 0.435 0.793 -0.000 -0.000 0.000 3/22464 100.0 0.386 0.386 0.709 -0.000 -0.000 0.000 3/22464 110.0 0.348 0.348 0.642 -0.000 -0.000 0.000 3/22464 120.0 0.316 0.316 0.587 -0.000 -0.000 0.000 3/22464 130.0 0.290 0.290 0.541 -0.000 -0.000 0.000 3/22464 140.0 0.269 0.269 0.502 -0.000 -0.000 0.000 3/22464 150.0 0.250 0.250 0.468 -0.000 -0.000 0.000 3/22464 160.0 0.234 0.234 0.438 -0.000 -0.000 0.000 3/22464 170.0 0.219 0.219 0.412 -0.000 -0.000 0.000 3/22464 180.0 0.207 0.207 0.389 -0.000 -0.000 0.000 3/22464 190.0 0.196 0.196 0.369 -0.000 -0.000 0.000 3/22464 200.0 0.186 0.186 0.350 -0.000 -0.000 0.000 3/22464 210.0 0.177 0.177 0.333 -0.000 -0.000 0.000 3/22464 220.0 0.169 0.169 0.318 -0.000 -0.000 0.000 3/22464 230.0 0.161 0.161 0.304 -0.000 -0.000 0.000 3/22464 240.0 0.154 0.154 0.292 -0.000 -0.000 0.000 3/22464 250.0 0.148 0.148 0.280 -0.000 -0.000 0.000 3/22464 260.0 0.142 0.142 0.269 -0.000 -0.000 0.000 3/22464 270.0 0.137 0.137 0.259 -0.000 -0.000 0.000 3/22464 280.0 0.132 0.132 0.250 -0.000 -0.000 0.000 3/22464 290.0 0.127 0.127 0.241 -0.000 -0.000 0.000 3/22464 300.0 0.123 0.123 0.233 -0.000 -0.000 0.000 3/22464 310.0 0.119 0.119 0.226 -0.000 -0.000 0.000 3/22464 320.0 0.115 0.115 0.219 -0.000 -0.000 0.000 3/22464 330.0 0.112 0.112 0.212 -0.000 -0.000 0.000 3/22464 340.0 0.109 0.109 0.206 -0.000 -0.000 0.000 3/22464 350.0 0.105 0.105 0.200 -0.000 -0.000 0.000 3/22464 360.0 0.103 0.103 0.194 -0.000 -0.000 0.000 3/22464 370.0 0.100 0.100 0.189 -0.000 -0.000 0.000 3/22464 380.0 0.097 0.097 0.184 -0.000 -0.000 0.000 3/22464 390.0 0.095 0.095 0.180 -0.000 -0.000 0.000 3/22464 400.0 0.092 0.092 0.175 -0.000 -0.000 0.000 3/22464 410.0 0.090 0.090 0.171 -0.000 -0.000 0.000 3/22464 420.0 0.088 0.088 0.167 -0.000 -0.000 0.000 3/22464 430.0 0.086 0.086 0.163 -0.000 -0.000 0.000 3/22464 440.0 0.084 0.084 0.159 -0.000 -0.000 0.000 3/22464 450.0 0.082 0.082 0.156 -0.000 -0.000 0.000 3/22464 460.0 0.080 0.080 0.152 -0.000 -0.000 0.000 3/22464 470.0 0.078 0.078 0.149 -0.000 -0.000 0.000 3/22464 480.0 0.077 0.077 0.146 -0.000 -0.000 0.000 3/22464 490.0 0.075 0.075 0.143 -0.000 -0.000 0.000 3/22464 500.0 0.074 0.074 0.140 -0.000 -0.000 0.000 3/22464 510.0 0.072 0.072 0.137 -0.000 -0.000 0.000 3/22464 520.0 0.071 0.071 0.135 -0.000 -0.000 0.000 3/22464 530.0 0.070 0.070 0.132 -0.000 -0.000 0.000 3/22464 540.0 0.068 0.068 0.130 -0.000 -0.000 0.000 3/22464 550.0 0.067 0.067 0.127 -0.000 -0.000 0.000 3/22464 560.0 0.066 0.066 0.125 -0.000 -0.000 0.000 3/22464 570.0 0.065 0.065 0.123 -0.000 -0.000 0.000 3/22464 580.0 0.064 0.064 0.121 -0.000 -0.000 0.000 3/22464 590.0 0.062 0.062 0.119 -0.000 -0.000 0.000 3/22464 600.0 0.061 0.061 0.117 -0.000 -0.000 0.000 3/22464 610.0 0.060 0.060 0.115 -0.000 -0.000 0.000 3/22464 620.0 0.059 0.059 0.113 -0.000 -0.000 0.000 3/22464 630.0 0.058 0.058 0.111 -0.000 -0.000 0.000 3/22464 640.0 0.058 0.058 0.109 -0.000 -0.000 0.000 3/22464 650.0 0.057 0.057 0.108 -0.000 -0.000 0.000 3/22464 660.0 0.056 0.056 0.106 -0.000 -0.000 0.000 3/22464 670.0 0.055 0.055 0.105 -0.000 -0.000 0.000 3/22464 680.0 0.054 0.054 0.103 -0.000 -0.000 0.000 3/22464 690.0 0.053 0.053 0.102 -0.000 -0.000 0.000 3/22464 700.0 0.053 0.053 0.100 -0.000 -0.000 0.000 3/22464 710.0 0.052 0.052 0.099 -0.000 -0.000 0.000 3/22464 720.0 0.051 0.051 0.097 -0.000 -0.000 0.000 3/22464 730.0 0.050 0.050 0.096 -0.000 -0.000 0.000 3/22464 740.0 0.050 0.050 0.095 -0.000 -0.000 0.000 3/22464 750.0 0.049 0.049 0.093 -0.000 -0.000 0.000 3/22464 760.0 0.048 0.048 0.092 -0.000 -0.000 0.000 3/22464 770.0 0.048 0.048 0.091 -0.000 -0.000 0.000 3/22464 780.0 0.047 0.047 0.090 -0.000 -0.000 0.000 3/22464 790.0 0.047 0.047 0.089 -0.000 -0.000 0.000 3/22464 800.0 0.046 0.046 0.088 -0.000 -0.000 0.000 3/22464 810.0 0.045 0.045 0.086 -0.000 -0.000 0.000 3/22464 820.0 0.045 0.045 0.085 -0.000 -0.000 0.000 3/22464 830.0 0.044 0.044 0.084 -0.000 -0.000 0.000 3/22464 840.0 0.044 0.044 0.083 -0.000 -0.000 0.000 3/22464 850.0 0.043 0.043 0.082 -0.000 -0.000 0.000 3/22464 860.0 0.043 0.043 0.081 -0.000 -0.000 0.000 3/22464 870.0 0.042 0.042 0.081 -0.000 -0.000 0.000 3/22464 880.0 0.042 0.042 0.080 -0.000 -0.000 0.000 3/22464 890.0 0.041 0.041 0.079 -0.000 -0.000 0.000 3/22464 900.0 0.041 0.041 0.078 -0.000 -0.000 0.000 3/22464 910.0 0.040 0.040 0.077 -0.000 -0.000 0.000 3/22464 920.0 0.040 0.040 0.076 -0.000 -0.000 0.000 3/22464 930.0 0.040 0.040 0.075 -0.000 -0.000 0.000 3/22464 940.0 0.039 0.039 0.075 -0.000 -0.000 0.000 3/22464 950.0 0.039 0.039 0.074 -0.000 -0.000 0.000 3/22464 960.0 0.038 0.038 0.073 -0.000 -0.000 0.000 3/22464 970.0 0.038 0.038 0.072 -0.000 -0.000 0.000 3/22464 980.0 0.038 0.038 0.071 -0.000 -0.000 0.000 3/22464 990.0 0.037 0.037 0.071 -0.000 -0.000 0.000 3/22464 1000.0 0.037 0.037 0.070 -0.000 -0.000 0.000 3/22464 Thermal conductivity related properties were written into "kappa-m4413.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:35:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|